C38H37N3O8 ännu inte tilldelad
| Viktiga fysiska egenskaper | Värde | Skick |
| Molekylvikt | 663.72 | - |
| Densitet (förutspådd) | 1.304 ± 0,06 g/cm3 | Temp: 20 ° C; Press: 760 Torr |
| PKA (förutspådd) | 8.27 ± 0,10 | Mest sura temp: 25 ° C |
Kanoniska leenden o = c1nc (= o) n (c = c1c (= o) ncc = 2c = cc = cc2) c3oc (coc (c = 4c = cc = cc4) (c5 = cc = c (oc) c = c5) c6 = cc = c (oc) c = c6) c (o) c3
Isomer leenden
C(OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C(NCC3=CC=CC=C3)=O)C(=O)NC2=O)(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C 6
Tum
Inchi = 1S/C38H37N3O8/C1-46-29-17-13-27 (14-18-29) 38 (26-11-7-4-8-12-26,28-19-30 (47-2) 20-16-28) 48-24-3-32 (42) 21-34 (49-33) 1-23-31 (36 (44) 40-37 (41) 45) 35 (43) 39-22-25-9-5-3-6-10-25/H3-20,23,32-34,42H, 21-22,24H2,1-2H3, (H, 39,43) (H, 40,444,45)/T322032
, 33+, 34+/m0/s1
Inchi -nyckel
Nzbgrvlzispurb-lbfzijhgsa-n
| Egenskaper tillgängliga |
| Biologisk |
| Egenskaper tillgängliga |
| Kemisk |
| Densitet |
| Lipinski |
| Strukturrelaterad |
Biologisk
| Egendom | Värde | Skick | Källa |
| Biokoncentrationsfaktor | 5250 | pH 1; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 5250 | ph 2; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 5260 | pH 3; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 5260 | pH 4; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 5250 | pH 5; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 5200 | pH 6; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 4720 | pH 7; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 2460 | pH 8; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 466 | pH 9; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 96.9 | 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 | 16000 | pH 1; Temp: 25 ° C | (1) ACD |
| Koc | 16000 | ph 2; Temp: 25 ° C | (1) ACD |
| Koc | 16000 | pH 3; Temp: 25 ° C | (1) ACD |
| Koc | 16000 | pH 4; Temp: 25 ° C | (1) ACD |
| Koc | 16000 | pH 5; Temp: 25 ° C | (1) ACD |
| Koc | 15800 | pH 6; Temp: 25 ° C | (1) ACD |
| Koc | 14400 | pH 7; Temp: 25 ° C | (1) ACD |
| Koc | 7510 | pH 8; Temp: 25 ° C | (1) ACD |
| Koc | 1420 | pH 9; Temp: 25 ° C | (1) ACD |
| Koc | 296 | pH 10; Temp: 25 ° C | (1) ACD |
| logd | 5.20 | pH 1; Temp: 25 ° C | (1) ACD |
| logd | 5.20 | ph 2; Temp: 25 ° C | (1) ACD |
| logd | 5.20 | pH 3; Temp: 25 ° C | (1) ACD |
| Egendom | Värde | Skick | Källa |
| logd | 5.20 | pH 4; Temp: 25 ° C | (1) ACD |
| logd | 5.20 | pH 5; Temp: 25 ° C | (1) ACD |
| logd | 5.19 | pH 6; Temp: 25 ° C | (1) ACD |
| logd | 5.15 | pH 7; Temp: 25 ° C | (1) ACD |
| logd | 4.87 | pH 8; Temp: 25 ° C | (1) ACD |
| logd | 4.15 | pH 9; Temp: 25 ° C | (1) ACD |
| logd | 3.46 | pH 10; Temp: 25 ° C | (1) ACD |
| inloggning | 5.198 ± 0,644 | Temp: 25 ° C | (1) ACD |
| Massa inneboende löslighet | 9,3 x 10-6 g/l | Temp: 25 ° C | (1) ACD |
| Masslöslighet | 9,3 x 10-6 g/l | pH 1; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 9,3 x 10-6 g/l | ph 2; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 9,3 x 10-6 g/l | pH 3; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 9,3 x 10-6 g/l | pH 4; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 9,3 x 10-6 g/l | pH 5; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 9,3 x 10-6 g/l | pH 6; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 1,1 x 10-5 g/l | pH 7; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 2,0 x 10-5 g/L | pH 8; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 1,1 x 10-4 g/l | pH 9; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 5.1 x 10-4 g/l | pH 10; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 1,1 x 10-5 g/l | Obufferat vatten pH 7,00; Temp: 25 ° C | (1) ACD |
| Molar inre löslighet | 1,4 x 10-8 mol/l | Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,4 x 10-8 mol/l | pH 1; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,4 x 10-8 mol/l | ph 2; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,4 x 10-8 mol/l | pH 3; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,4 x 10-8 mol/l | pH 4; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,4 x 10-8 mol/l | pH 5; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,4 x 10-8 mol/l | pH 6; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,6 x 10-8 mol/l | pH 7; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 3,0 x 10-8 mol/l | pH 8; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,6 x 10-7 mol/l | pH 9; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 7,7 x 10-7 mol/l | pH 10; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,6 x 10-8 mol/l | Obufferat vatten pH 7,00; Temp: 25 ° C | (1) ACD |
| Egendom | Värde | Skick | Källa |
| Molekylvikt | 663.72 | ||
| pka | 8.27 ± 0,10 | Mest sura temp: 25 ° C | (1) ACD |
| pka | -1,66 ± 0,20 | Mest grundläggande 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 | 1.304 ± 0,06 g/cm3 | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
| Molvolym | 508,6 ± 3,0 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 | 13 | (1) ACD | |
| H acceptorer | 11 | (1) ACD | |
| H givare | 3 | (1) ACD | |
| H givare/acceptor summa | 14 | (1) ACD | |
| inloggning | 5.198 ± 0,644 | Temp: 25 ° C | (1) ACD |
| Molekylvikt | 663.72 |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Strukturrelaterad
| Egendom | Värde | Skick | Källa |
| Polär yta | 136 A2 | (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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