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

• ChemBase编号: 346409
• 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)NCc2cc(c(cc2)OC)OC)CCC1=O
• Canonical SMILES: COc1cc(CNC(=O)CCC2(CCC(=O)N2)Cc2ccc(cc2)Cl)ccc1OC
• InChI: InChI=1S/C23H27ClN2O4/c1-29-19-8-5-17(13-20(19)30-2)15-25-21(27)9-11-23(12-10-22(28)26-23)14-16-3-6-18(24)7-4-16/h3-8,13H,9-12,14-15H2,1-2H3,(H,25,27)(H,26,28)
• InChIKey: OHXNOLIVQRBCOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.8506267
• 摩尔折射率: 115.787 cm^3
• 极化性: 45.09897 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
• Acid pKa: 13.336444
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8506267
• LogD (pH = 7.4): 2.8506262

Provided by Chembridge

• Log P: 2.98
• LOG S: -3.23
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2