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

• ChemBase编号: 679052
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1C(Cc2ccc(cc2)C)(CCC(=O)NCc2ccc(cc2)OC)CCC1=O
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)C
• InChI: InChI=1S/C23H28N2O3/c1-17-3-5-18(6-4-17)15-23(14-12-22(27)25-23)13-11-21(26)24-16-19-7-9-20(28-2)10-8-19/h3-10H,11-16H2,1-2H3,(H,24,26)(H,25,27)
• InChIKey: CMUSDSHLISQVRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.336512
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9176745
• LogD (pH = 7.4): 2.9176748
• Log P: 2.9176748
• 摩尔折射率: 109.5602 cm^3
• 极化性: 42.46212 Å^3
• 极化表面积: 67.43 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: 2
• Log P: 3.03
• LOG S: -3.03
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7