N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-methoxy-2-methylbenzamide

• ChemBase编号: 381089
• 分子式: C21H23ClN2O3
• 平均质量: 386.87192
• 单一同位素质量: 386.13972029
• SMILES: N1(C(=O)CC(NC(=O)c2c(c(OC)ccc2)C)C1)CCc1cc(Cl)ccc1
• Canonical SMILES: COc1cccc(c1C)C(=O)NC1CC(=O)N(C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C21H23ClN2O3/c1-14-18(7-4-8-19(14)27-2)21(26)23-17-12-20(25)24(13-17)10-9-15-5-3-6-16(22)11-15/h3-8,11,17H,9-10,12-13H2,1-2H3,(H,23,26)
• InChIKey: JOKDFIWAZIXIJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-methoxy-2-methylbenzamide
• IUPAC传统名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-methoxy-2-methylbenzamide
• 别名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-methoxy-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.054421
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2641387
• LogD (pH = 7.4): 3.264139
• Log P: 3.264139
• 摩尔折射率: 105.8107 cm^3
• 极化性: 40.443928 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.56
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6