N-(3-chloro-4-fluorophenyl)-3-({2-[(3-chloro-4-fluorophenyl)carbamoyl]ethyl}disulfanyl)propanamide

• ChemBase编号: 95904
• 分子式: C18H16Cl2F2N2O2S2
• 平均质量: 465.3646464
• 单一同位素质量: 463.99983156
• SMILES: N(c1ccc(c(c1)Cl)F)C(=O)CCSSCCC(=O)Nc1ccc(c(c1)Cl)F
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCSSCCC(=O)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C18H16Cl2F2N2O2S2/c19-13-9-11(1-3-15(13)21)23-17(25)5-7-27-28-8-6-18(26)24-12-2-4-16(22)14(20)10-12/h1-4,9-10H,5-8H2,(H,23,25)(H,24,26)
• InChIKey: JVTHVNZCQCIIMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-3-({2-[(3-chloro-4-fluorophenyl)carbamoyl]ethyl}disulfanyl)propanamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-3-({2-[(3-chloro-4-fluorophenyl)carbamoyl]ethyl}disulfanyl)propanamide
• 别名: N1-(3-chloro-4-fluorophenyl)-3-{[3-(3-chloro-4-fluoroanilino)-3-oxopropyl]dithio}propanamide

登记号

• MDL号: MFCD00097804
• PubChem SID: 162082553
• PubChem CID: 2780614

理论计算性质

• Acid pKa: 13.793762
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.0906963
• LogD (pH = 7.4): 5.0906963
• Log P: 5.0906963
• 摩尔折射率: 115.2566 cm^3
• 极化性: 42.83277 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