N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide

• ChemBase编号: 317235
• 分子式: C24H27ClN4O2S
• 平均质量: 471.01478
• 单一同位素质量: 470.1543248
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCNC(=O)CCC1(NC(=O)CC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)NCCc2nc3c([nH]2)ccc(c3)Cl)CCC(=O)N1
• InChI: InChI=1S/C24H27ClN4O2S/c1-32-18-5-2-16(3-6-18)15-24(12-9-23(31)29-24)11-8-22(30)26-13-10-21-27-19-7-4-17(25)14-20(19)28-21/h2-7,14H,8-13,15H2,1H3,(H,26,30)(H,27,28)(H,29,31)
• InChIKey: IEMWSEGFUNAWAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide
• IUPAC传统名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide
• 别名: N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-3-{2-[4-(methylthio)benzyl]-5-oxo-2-pyrrolidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 11.703219
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.2384744
• LogD (pH = 7.4): 3.3882802
• Log P: 3.3906238
• 摩尔折射率: 128.5564 cm^3
• 极化性: 51.089363 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.29
• LOG S: -4.82
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 8