N-{4-[({1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}amino)methyl]phenyl}acetamide

• ChemBase编号: 844070
• 分子式: C21H24ClN3O2
• 平均质量: 385.88716
• 单一同位素质量: 385.1557047
• SMILES: N1(C(=O)CC(C1)NCc1ccc(NC(=O)C)cc1)CCc1cc(Cl)ccc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CNC1CC(=O)N(C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C21H24ClN3O2/c1-15(26)24-19-7-5-17(6-8-19)13-23-20-12-21(27)25(14-20)10-9-16-3-2-4-18(22)11-16/h2-8,11,20,23H,9-10,12-14H2,1H3,(H,24,26)
• InChIKey: QENYJLSZPGRROJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[({1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}amino)methyl]phenyl}acetamide
• IUPAC传统名: N-{4-[({1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}amino)methyl]phenyl}acetamide
• 别名: N-{4-[({1-[2-(3-chlorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}amino)methyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.355123
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.19029374
• LogD (pH = 7.4): 1.4756173
• Log P: 2.6301317
• 摩尔折射率: 108.4422 cm^3
• 极化性: 41.55684 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.53
• LOG S: -3.94
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7