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

• ChemBase编号: 391943
• 分子式: C24H29ClN2O4
• 平均质量: 444.95106
• 单一同位素质量: 444.1815851
• SMILES: N1C(Cc2ccc(Cl)cc2)(CCC(=O)N(Cc2cc(c(cc2)OC)OC)C)CCC1=O
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C24H29ClN2O4/c1-27(16-18-6-9-20(30-2)21(14-18)31-3)23(29)11-13-24(12-10-22(28)26-24)15-17-4-7-19(25)8-5-17/h4-9,14H,10-13,15-16H2,1-3H3,(H,26,28)
• InChIKey: VYTXYONIALYSFW-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]-N-methylpropanamide
• IUPAC传统名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide
• 别名: 3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]-N-(3,4-dimethoxybenzyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.414305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0743027
• LogD (pH = 7.4): 3.0743024
• Log P: 3.074303
• 摩尔折射率: 120.6837 cm^3
• 极化性: 46.936096 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 3.11
• LOG S: -3.43
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7