C42H39N3O8 Ännu ej tilldelad
| Viktiga fysiska egenskaper | Värde | Skick |
| Molekylvikt | 713,78 | - |
| Densitet (förutspådd) | 1,315±0,06 g/cm3 | Temp: 20°C; Tryck: 760 Torr |
| pKa (förutspådd) | 8,23±0,10 | Mest sura temperatur: 25 °C |
Canonical SMILES O=C1NC(=O)N(C=C1C(=O)NCC2=CC=CC=3C=CC=CC32)C4OC(COC(C=5C=CC=CC5)(C6=CC=C(OC) )C=C6)C7=CC=C(OC)C=C7)C(O)C4
Isomera LEENDE
C(OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C(NCC=3C4=C(C=CC3)C=CC=C4)=O)C (=O)NC2=O)(C5=CC=C(OC)C=C5)(C6=CC=C(OC)C=C6)C7=CC=CC=C7
InChI
InChI=1S/C42H39N3O8/c1-50-32-19-15-30(16-20-32)42(29-12-4-3-5 -13-29,31-17-21-33(51-2)22-18-31)52-26-37-36(46)23-38(53-37)4 5-25-35(40(48)44-41(45)49)39(47)43-24-28-11-8-10-27-9-6-7-14-34(27)28/ h3-22,25,36-38,46H,23-24,26H2,1-2H3,(H,43,47) (H,44,48,49)/t36-,37+,38+/m0/s1
InChI-nyckel
HDUMRQQRYJOBFS-YXWIYCFASA-N
| Egenskaper tillgängliga |
| Biologisk |
| Egenskaper tillgängliga |
| Kemisk |
| Densitet |
| Lipinski |
| Strukturrelaterad |
Biologisk
| Egendom | Värde | Skick | Källa |
| Biokoncentrationsfaktor | 41700 | pH 1; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 41700 | pH 2; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 41700 | pH 3; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 41700 | pH 4; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 41700 | pH 5; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 41200 | pH 6; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 36900 | pH 7; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 18100 | pH 8; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 3290 | pH 9; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 718 | pH 10; Temperatur: 25 °C | (1) ACD |
(1) Beräknat med Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kemisk
| Egendom | Värde | Skick | Källa |
| Koc | 70600 | pH 1; Temperatur: 25 °C | (1) ACD |
| Koc | 70600 | pH 2; Temperatur: 25 °C | (1) ACD |
| Koc | 70600 | pH 3; Temperatur: 25 °C | (1) ACD |
| Koc | 70600 | pH 4; Temperatur: 25 °C | (1) ACD |
| Koc | 70500 | pH 5; Temperatur: 25 °C | (1) ACD |
| Koc | 69700 | pH 6; Temperatur: 25 °C | (1) ACD |
| Koc | 62400 | pH 7; Temperatur: 25 °C | (1) ACD |
| Koc | 30600 | pH 8; Temperatur: 25 °C | (1) ACD |
| Koc | 5560 | pH 9; Temperatur: 25 °C | (1) ACD |
| Koc | 1210 | pH 10; Temperatur: 25 °C | (1) ACD |
| logD | 6,38 | pH 1; Temperatur: 25 °C | (1) ACD |
| logD | 6,38 | pH 2; Temperatur: 25 °C | (1) ACD |
| logD | 6,38 | pH 3; Temperatur: 25 °C | (1) ACD |
| Egendom | Värde | Skick | Källa |
| logD | 6,38 | pH 4; Temperatur: 25 °C | (1) ACD |
| logD | 6,38 | pH 5; Temperatur: 25 °C | (1) ACD |
| logD | 6,38 | pH 6; Temperatur: 25 °C | (1) ACD |
| logD | 6,33 | pH 7; Temperatur: 25 °C | (1) ACD |
| logD | 6.02 | pH 8; Temperatur: 25 °C | (1) ACD |
| logD | 5,28 | pH 9; Temperatur: 25 °C | (1) ACD |
| logD | 4,62 | pH 10; Temperatur: 25 °C | (1) ACD |
| logP | 6,382±0,644 | Temperatur: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 5,1 x 10-7 g/L | Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 5,1 x 10-7 g/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 5,1 x 10-7 g/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 5,1 x 10-7 g/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 5,1 x 10-7 g/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 5,1 x 10-7 g/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 5,1 x 10-7 g/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 5,7 x 10-7 g/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 1,1 x 10-6 g/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 6,4 x 10-6 g/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 2,9 x 10-5 g/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 5,7 x 10-7 g/L | Obuffrat vatten pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molar inre löslighet | 7,1 x 10-10 mol/L | Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 7,1 x 10-10 mol/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 7,1 x 10-10 mol/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 7,1 x 10-10 mol/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 7,1 x 10-10 mol/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 7,1 x 10-10 mol/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 7,2 x 10-10 mol/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 8,0 x 10-10 mol/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 1,6 x 10-9 mol/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 9,0 x 10-9 mol/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 4,1 x 10-8 mol/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 8,0 x 10-10 mol/L | Obuffrat vatten pH 7,00; Temperatur: 25 °C | (1) ACD |
| Egendom | Värde | Skick | Källa |
| Molekylvikt | 713,78 | ||
| pKa | 8,23±0,10 | Mest sura temperatur: 25 °C | (1) ACD |
| pKa | -1,90±0,20 | Mest grundläggande temperatur: 25 °C | (1) ACD |
(1) Beräknat med Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Densitet
| Egendom | Värde | Skick | Källa |
| Densitet | 1,315±0,06 g/cm3 | Temp: 20°C; Tryck: 760 Torr | (1) ACD |
| Molar volym | 542,7±3,0 cm3/mol | Temp: 20°C; Tryck: 760 Torr | (1) ACD |
(1) Beräknat med 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 Donatorer | 3 | (1) ACD | |
| H Donator/Acceptor Summa | 14 | (1) ACD | |
| logP | 6,382±0,644 | Temperatur: 25 °C | (1) ACD |
| Molekylvikt | 713,78 |
(1) Beräknat med Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Strukturrelaterad
| Egendom | Värde | Skick | Källa |
| Polar yta | 136 A2 | (1) ACD | |
(1) Beräknat med Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra tillgängliga
'H NMR
13C NMR
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