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

• ChemBase编号: 327336
• 分子式: C24H27ClN4O2
• 平均质量: 438.94978
• 单一同位素质量: 438.1822538
• SMILES: c1(nc2c(n1C)cccc2)CCNC(=O)CCC1(NC(=O)CC1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C24H27ClN4O2/c1-29-20-5-3-2-4-19(20)27-21(29)12-15-26-22(30)10-13-24(14-11-23(31)28-24)16-17-6-8-18(25)9-7-17/h2-9H,10-16H2,1H3,(H,26,30)(H,28,31)
• InChIKey: WGXNKHBEFYTHOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.565059
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8108506
• LogD (pH = 7.4): 2.9833214
• Log P: 2.9860828
• 摩尔折射率: 120.6942 cm^3
• 极化性: 47.960167 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.53
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 8