N-[(2-methylphenyl)(phenyl)methyl]-4-(2-oxopyrrolidin-1-yl)butanamide

• ChemBase编号: 422094
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: C(c1c(C)cccc1)(NC(=O)CCCN1C(=O)CCC1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1C)c1ccccc1)CCCN1CCCC1=O
• InChI: InChI=1S/C22H26N2O2/c1-17-9-5-6-12-19(17)22(18-10-3-2-4-11-18)23-20(25)13-7-15-24-16-8-14-21(24)26/h2-6,9-12,22H,7-8,13-16H2,1H3,(H,23,25)
• InChIKey: BJIXAKPQSQLELV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methylphenyl)(phenyl)methyl]-4-(2-oxopyrrolidin-1-yl)butanamide
• IUPAC传统名: N-[(2-methylphenyl)(phenyl)methyl]-4-(2-oxopyrrolidin-1-yl)butanamide
• 别名: N-[(2-methylphenyl)(phenyl)methyl]-4-(2-oxopyrrolidin-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.594946
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.086592
• LogD (pH = 7.4): 3.086592
• Log P: 3.0865922
• 摩尔折射率: 103.3491 cm^3
• 极化性: 39.948177 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.2
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7