2-(4-methylphenyl)-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]acetamide

• ChemBase编号: 678494
• 分子式: C24H24N2O2
• 平均质量: 372.45956
• 单一同位素质量: 372.18377802
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1ccc(cc1)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(Cc1ccc(cc1)C)NC1CN(C(=O)C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C24H24N2O2/c1-17-9-11-18(12-10-17)13-23(27)25-21-14-24(28)26(16-21)15-20-7-4-6-19-5-2-3-8-22(19)20/h2-12,21H,13-16H2,1H3,(H,25,27)
• InChIKey: VUNIYFCEMNKDFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylphenyl)-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(4-methylphenyl)-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]acetamide
• 别名: 2-(4-methylphenyl)-N-[1-(1-naphthylmethyl)-5-oxopyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.731606
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4987464
• LogD (pH = 7.4): 3.4987464
• Log P: 3.4987464
• 摩尔折射率: 110.2893 cm^3
• 极化性: 43.808636 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.61
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5