C42H39N3O8 pa ankò asiyen
| Kle pwopriyete fizik | Valè | Kondisyon |
| Pwa molekilè | 713.78 | - |
| Dansite (prevwa) | 1.315 ± 0.06 g/cm3 | Tanperati: 20 ° C; Peze: 760 Torr |
| PKA (prevwa) | 8.23 ± 0.10 | Pifò asid tanperati: 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
Souri izomèr
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)C 7=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) 5-25-35 (40 (48) 44-41 (45) 49) 39 (47) 43-24-28-11-8-10- (H, 44,48,49)/T36-, 37+, 38+/m0/s1
Inchi kle
Hdumrqqryjobfs-yxwiycfasa-n
| Pwopriyete ki disponib |
| Biolojik |
| Pwopriyete ki disponib |
| Chimik |
| Densite |
| Lipinski |
| Estrikti ki gen rapò |
Biolojik
| Posesyon | Valè | Kondisyon | Sous |
| Faktè bioconcentration | 41700 | Ph 1; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 41700 | pH 2; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 41700 | pH 3; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 41700 | pH 4; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 41700 | pH 5; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 41200 | pH 6; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 36900 | pH 7; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 18100 | pH 8; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 3290 | pH 9; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 718 | pH 10; Tan: 25 ° C | (1) ACD |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Chimik
| Posesyon | Valè | Kondisyon | Sous |
| Ka | 70600 | Ph 1; Tan: 25 ° C | (1) ACD |
| Ka | 70600 | pH 2; Tan: 25 ° C | (1) ACD |
| Ka | 70600 | pH 3; Tan: 25 ° C | (1) ACD |
| Ka | 70600 | pH 4; Tan: 25 ° C | (1) ACD |
| Ka | 70500 | pH 5; Tan: 25 ° C | (1) ACD |
| Ka | 69700 | pH 6; Tan: 25 ° C | (1) ACD |
| Ka | 62400 | pH 7; Tan: 25 ° C | (1) ACD |
| Ka | 30600 | pH 8; Tan: 25 ° C | (1) ACD |
| Ka | 5560 | pH 9; Tan: 25 ° C | (1) ACD |
| Ka | 1210 | pH 10; Tan: 25 ° C | (1) ACD |
| Logd | 6.38 | Ph 1; Tan: 25 ° C | (1) ACD |
| Logd | 6.38 | pH 2; Tan: 25 ° C | (1) ACD |
| Logd | 6.38 | pH 3; Tan: 25 ° C | (1) ACD |
| Posesyon | Valè | Kondisyon | Sous |
| Logd | 6.38 | pH 4; Tan: 25 ° C | (1) ACD |
| Logd | 6.38 | pH 5; Tan: 25 ° C | (1) ACD |
| Logd | 6.38 | pH 6; Tan: 25 ° C | (1) ACD |
| Logd | 6.33 | pH 7; Tan: 25 ° C | (1) ACD |
| Logd | 6.02 | pH 8; Tan: 25 ° C | (1) ACD |
| Logd | 5.28 | pH 9; Tan: 25 ° C | (1) ACD |
| Logd | 4.62 | pH 10; Tan: 25 ° C | (1) ACD |
| logp | 6.382 ± 0.644 | Tan: 25 ° C | (1) ACD |
| Mas solubilite intrinsèques | 5.1 x 10-7 g/l | Tan: 25 ° C | (1) ACD |
| Mas solubility | 5.1 x 10-7 g/l | Ph 1; Tan: 25 ° C | (1) ACD |
| Mas solubility | 5.1 x 10-7 g/l | pH 2; Tan: 25 ° C | (1) ACD |
| Mas solubility | 5.1 x 10-7 g/l | pH 3; Tan: 25 ° C | (1) ACD |
| Mas solubility | 5.1 x 10-7 g/l | pH 4; Tan: 25 ° C | (1) ACD |
| Mas solubility | 5.1 x 10-7 g/l | pH 5; Tan: 25 ° C | (1) ACD |
| Mas solubility | 5.1 x 10-7 g/l | pH 6; Tan: 25 ° C | (1) ACD |
| Mas solubility | 5.7 x 10-7 g/l | pH 7; Tan: 25 ° C | (1) ACD |
| Mas solubility | 1.1 x 10-6 g/l | pH 8; Tan: 25 ° C | (1) ACD |
| Mas solubility | 6.4 x 10-6 g/l | pH 9; Tan: 25 ° C | (1) ACD |
| Mas solubility | 2.9 x 10-5 g/l | pH 10; Tan: 25 ° C | (1) ACD |
| Mas solubility | 5.7 x 10-7 g/l | PH dlo unbuffered 7.00; Tan: 25 ° C | (1) ACD |
| Molar intrinsèques solubility | 7.1 x 10-10 mol/l | Tan: 25 ° C | (1) ACD |
| Solubilite molè | 7.1 x 10-10 mol/l | Ph 1; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 7.1 x 10-10 mol/l | pH 2; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 7.1 x 10-10 mol/l | pH 3; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 7.1 x 10-10 mol/l | pH 4; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 7.1 x 10-10 mol/l | pH 5; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 7.2 x 10-10 mol/L | pH 6; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 8.0 x 10-10 mol/l | pH 7; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 1.6 x 10-9 mol/l | pH 8; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 9.0 x 10-9 mol/l | pH 9; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 4.1 x 10-8 mol/l | pH 10; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 8.0 x 10-10 mol/l | PH dlo unbuffered 7.00; Tan: 25 ° C | (1) ACD |
| Posesyon | Valè | Kondisyon | Sous |
| Pwa molekilè | 713.78 | ||
| pka | 8.23 ± 0.10 | Pifò asid tanperati: 25 ° C | (1) ACD |
| pka | -1.90 ± 0.20 | Pifò debaz tanperati: 25 ° C | (1) ACD |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Densite
| Posesyon | Valè | Kondisyon | Sous |
| Densite | 1.315 ± 0.06 g/cm3 | Tanperati: 20 ° C; Peze: 760 Torr | (1) ACD |
| Volim molè | 542.7 ± 3.0 cm3/mol | Tanperati: 20 ° C; Peze: 760 Torr | (1) ACD |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Posesyon | Valè | Kondisyon | Sous |
| Lib lib wotasyon | 13 | (1) ACD | |
| H akseptab | 11 | (1) ACD | |
| H donatè | 3 | (1) ACD | |
| H donatè/aksepte sòm | 14 | (1) ACD | |
| logp | 6.382 ± 0.644 | Tan: 25 ° C | (1) ACD |
| Pwa molekilè | 713.78 |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Estrikti ki gen rapò
| Posesyon | Valè | Kondisyon | Sous |
| Zòn sifas polè | 136 A2 | (1) ACD | |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Spèktr ki disponib
1H NMR
13c NMR
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