3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(2,3-dimethoxyphenyl)methyl]propanamide

• ChemBase编号: 411221
• 分子式: C23H27ClN2O4
• 平均质量: 430.92448
• 单一同位素质量: 430.16593503
• SMILES: N1C(Cc2ccc(Cl)cc2)(CCC(=O)NCc2c(c(OC)ccc2)OC)CCC1=O
• Canonical SMILES: COc1cccc(c1OC)CNC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H27ClN2O4/c1-29-19-5-3-4-17(22(19)30-2)15-25-20(27)10-12-23(13-11-21(28)26-23)14-16-6-8-18(24)9-7-16/h3-9H,10-15H2,1-2H3,(H,25,27)(H,26,28)
• InChIKey: STTPSLMPRIZMGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.232403
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8506267
• LogD (pH = 7.4): 2.8506262
• Log P: 2.8506267
• 摩尔折射率: 115.787 cm^3
• 极化性: 45.0992 Å^3
• 极化表面积: 76.66 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: 4
• 质子供体: 2
• Log P: 2.98
• LOG S: -3.04
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7