N-benzyl-3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide

• ChemBase编号: 843729
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1C(Cc2ccc(cc2)OC)(CCC(=O)N(Cc2ccccc2)C)CCC1=O
• Canonical SMILES: COc1ccc(cc1)CC1(CCC(=O)N(Cc2ccccc2)C)CCC(=O)N1
• InChI: InChI=1S/C23H28N2O3/c1-25(17-19-6-4-3-5-7-19)22(27)13-15-23(14-12-21(26)24-23)16-18-8-10-20(28-2)11-9-18/h3-11H,12-17H2,1-2H3,(H,24,26)
• InChIKey: DORIAPVWSNVIIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide
• IUPAC传统名: N-benzyl-3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide
• 别名: N-benzyl-3-[2-(4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 14.292341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6279292
• LogD (pH = 7.4): 2.6279294
• Log P: 2.6279294
• 摩尔折射率: 109.4157 cm^3
• 极化性: 42.53983 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -2.79
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7