N-(3-chloro-2-fluorophenyl)-3-({2-[(3-chloro-2-fluorophenyl)carbamoyl]ethyl}disulfanyl)propanamide

• ChemBase编号: 95905
• 分子式: C18H16Cl2F2N2O2S2
• 平均质量: 465.3646464
• 单一同位素质量: 463.99983156
• SMILES: N(c1c(c(ccc1)Cl)F)C(=O)CCSSCCC(=O)Nc1c(c(ccc1)Cl)F
• Canonical SMILES: O=C(Nc1cccc(c1F)Cl)CCSSCCC(=O)Nc1cccc(c1F)Cl
• InChI: InChI=1S/C18H16Cl2F2N2O2S2/c19-11-3-1-5-13(17(11)21)23-15(25)7-9-27-28-10-8-16(26)24-14-6-2-4-12(20)18(14)22/h1-6H,7-10H2,(H,23,25)(H,24,26)
• InChIKey: BQELLBSAWBRLFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-2-fluorophenyl)-3-({2-[(3-chloro-2-fluorophenyl)carbamoyl]ethyl}disulfanyl)propanamide
• IUPAC传统名: N-(3-chloro-2-fluorophenyl)-3-({2-[(3-chloro-2-fluorophenyl)carbamoyl]ethyl}disulfanyl)propanamide
• 别名: N1-(3-chloro-2-fluorophenyl)-3-{[3-(3-chloro-2-fluoroanilino)-3-oxopropyl]dithio}propanamide

登记号

• MDL号: MFCD00097805
• PubChem SID: 162082554
• PubChem CID: 2780616

理论计算性质

• Acid pKa: 11.510731
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.090696
• LogD (pH = 7.4): 5.0906644
• Log P: 5.0906963
• 摩尔折射率: 115.2566 cm^3
• 极化性: 42.834038 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false