![C31H30N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7- methyl-, (2R,3R,3aS,9aR)- (9ci, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C31H30N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7- methyl-, (2R,3R,3aS,9aR)- (9ci, ACI) presenterade bild](https://cdn.globalso.com/nvchem/C31H30N2O7-6H-Furo.jpg)
C31H30N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7- methyl-, (2R,3R,3aS,9aR)- (9ci, ACI)
| Viktiga fysiska egenskaper | Värde | Skick |
| Molekylvikt | 542.58 | - |
| Kokpunkt (förutsagt) | 692,9 ± 65,0 ° C | Press: 760 Torr |
| Densitet (förutspådd) | 1,33 ± 0,1 g/cm3 | Temp: 20 ° C; Press: 760 Torr |
| PKA (förutspådd) | 12,51 ± 0,60 | Mest sura temp: 25 ° C |
Kanoniska leenden O = C1N = C2OC3C (O) C (OC3N2C = C1C) COC (C = 4C = CC = CC4) (C5 = CC = C (OC) C = C5) C6 = CC = C (OC) C = C6
Isomeric SMILES C(OC[C@H]1O[C@@]2([C@]([C@@H]1O)(OC=3N2C=C(C)C(=O)N3)[H])[H])(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6
Tum
Tum = 1S/C31H30N2O7/C1-19-17-33-29-27 (40-30 (33) 32-28 (19) 35) 26 (34) 25 (39-29) 18-38-31 (20-7-5-4-6-8-20,21-9-9-13-23 (36-2) 14-10-21
) 22-11-15-24 (37-3) 16-12-22/H4-17,25-27,29,34H, 18H2,1-3H3/T25-, 26-, 27+, 29-/m1/s1
Inchi -nyckel
BqeqceznlikSh-cithKvlssa-n
1 annat namn för detta ämne
(2R,3R,3aS,9aR)-2-[[Bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7-methyl-6H-furo[2′,3′:4,5]oxazolo [3,2-a]pyrimidin-6-one (ACI)
Spektra tillgängligt
1H NMR
13C NMR
Massa
| Egenskaper tillgängliga |
| Biologisk |
| Kemisk |
| Densitet |
| Lipinski |
| Strukturrelaterad |
| Termisk |
Biologisk
| Egendom | Värde | Skick | Källa |
| Biokoncentrationsfaktor | 2800 | pH 1; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 2800 | ph 2; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 2800 | pH 3; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 2800 | pH 4; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 2800 | pH 5; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 2800 | pH 6; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 2800 | pH 7; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 2800 | pH 8; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 2800 | pH 9; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 2790 | pH 10; Temp: 25 ° C | (1) ACD |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Kemisk
| Egendom | Värde | Skick | Källa |
| Koc | 10200 | pH 1; Temp: 25 ° C | (1) ACD |
| Koc | 10200 | ph 2; Temp: 25 ° C | (1) ACD |
| Koc | 10200 | pH 3; Temp: 25 ° C | (1) ACD |
| Koc | 10200 | pH 4; Temp: 25 ° C | (1) ACD |
| Koc | 10200 | pH 5; Temp: 25 ° C | (1) ACD |
| Egendom | Värde | Skick | Källa |
| Koc | 10200 | pH 6; Temp: 25 ° C | (1) ACD |
| Koc | 10200 | pH 7; Temp: 25 ° C | (1) ACD |
| Koc | 10200 | pH 8; Temp: 25 ° C | (1) ACD |
| Koc | 10200 | pH 9; Temp: 25 ° C | (1) ACD |
| Koc | 10200 | pH 10; Temp: 25 ° C | (1) ACD |
| logd | 4.84 | pH 1; Temp: 25 ° C | (1) ACD |
| logd | 4.84 | ph 2; Temp: 25 ° C | (1) ACD |
| logd | 4.84 | pH 3; Temp: 25 ° C | (1) ACD |
| logd | 4.84 | pH 4; Temp: 25 ° C | (1) ACD |
| logd | 4.84 | pH 5; Temp: 25 ° C | (1) ACD |
| logd | 4.84 | pH 6; Temp: 25 ° C | (1) ACD |
| logd | 4.84 | pH 7; Temp: 25 ° C | (1) ACD |
| logd | 4.84 | pH 8; Temp: 25 ° C | (1) ACD |
| logd | 4.84 | pH 9; Temp: 25 ° C | (1) ACD |
| logd | 4.84 | pH 10; Temp: 25 ° C | (1) ACD |
| inloggning | 4,839 ± 0,618 | Temp: 25 ° C | (1) ACD |
| Massa inneboende löslighet | 3,6 x 10-4 g/l | Temp: 25 ° C | (1) ACD |
| Masslöslighet | 3,6 x 10-4 g/l | pH 1; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 3,6 x 10-4 g/l | ph 2; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 3,6 x 10-4 g/l | pH 3; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 3,6 x 10-4 g/l | pH 4; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 3,6 x 10-4 g/l | pH 5; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 3,6 x 10-4 g/l | pH 6; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 3,6 x 10-4 g/l | pH 7; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 3,6 x 10-4 g/l | pH 8; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 3,6 x 10-4 g/l | pH 9; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 3,6 x 10-4 g/l | pH 10; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 3,6 x 10-4 g/l | Obufferat vatten pH 7,00; Temp: 25 ° C | (1) ACD |
| Molar inre löslighet | 6.6 x 10-7 mol/l | Temp: 25 ° C | (1) ACD |
| Mollöslighet | 6.6 x 10-7 mol/l | pH 1; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 6.6 x 10-7 mol/l | ph 2; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 6.6 x 10-7 mol/l | pH 3; Temp: 25 ° C | (1) ACD |
| Egendom | Värde | Skick | Källa |
| Mollöslighet | 6.6 x 10-7 mol/l | pH 4; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 6.6 x 10-7 mol/l | pH 5; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 6.6 x 10-7 mol/l | pH 6; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 6.6 x 10-7 mol/l | pH 7; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 6.6 x 10-7 mol/l | pH 8; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 6.6 x 10-7 mol/l | pH 9; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 6,7 x 10-7 mol/l | pH 10; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 6.6 x 10-7 mol/l | Obufferat vatten pH 7,00; Temp: 25 ° C | (1) ACD |
| Molekylvikt | 542.58 | ||
| pka | 12,51 ± 0,60 | Mest sura temp: 25 ° C | (1) ACD |
| pka | -4.38 ± 0,60 | Mest grundläggande temp: 25 ° C | (1) ACD |
| Ångtryck | 3,73 x 10-20 Torr | Temp: 25 ° C | (1) ACD |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Densitet
| Egendom | Värde | Skick | Källa |
| Densitet | 1,33 ± 0,1 g/cm3 | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
| Molvolym | 404,9 ± 7,0 cm3/mol | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Lipinski
| Egendom | Värde | Skick | Källa |
| Fritt roterbara bindningar | 9 | (1) ACD | |
| H acceptorer | 9 | (1) ACD | |
| H givare | 1 | (1) ACD | |
| H givare/acceptor summa | 10 | (1) ACD | |
| inloggning | 4,839 ± 0,618 | Temp: 25 ° C | (1) ACD |
| Molekylvikt | 542.58 |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Strukturrelaterad
| Egendom | Värde | Skick | Källa |
| Polär yta | 99.1 A2 | (1) ACD | |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Termisk
| Egendom | Värde | Skick | Källa |
| Kokpunkt | 692,9 ± 65,0 ° C | Press: 760 Torr | (1) ACD |
| Entalpi av förångning | 106,61 ± 3,0 kJ/mol | Press: 760 Torr | (1) ACD |
| Flashpoint | 372,8 ± 34,3 ° C | (1) ACD |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Spektra tillgängligt
1H NMR
13C NMR
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