N-[(4-methylphenyl)(phenyl)methyl]-2-(4-oxo-1,4-dihydropyridin-1-yl)acetamide

• ChemBase编号: 748408
• 分子式: C21H20N2O2
• 平均质量: 332.3957
• 单一同位素质量: 332.15247789
• SMILES: n1(ccc(=O)cc1)CC(=O)NC(c1ccc(cc1)C)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccccc1)NC(=O)Cn1ccc(=O)cc1
• InChI: InChI=1S/C21H20N2O2/c1-16-7-9-18(10-8-16)21(17-5-3-2-4-6-17)22-20(25)15-23-13-11-19(24)12-14-23/h2-14,21H,15H2,1H3,(H,22,25)
• InChIKey: NLSQLEOGDKFWIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methylphenyl)(phenyl)methyl]-2-(4-oxo-1,4-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-[(4-methylphenyl)(phenyl)methyl]-2-(4-oxopyridin-1-yl)acetamide
• 别名: N-[(4-methylphenyl)(phenyl)methyl]-2-(4-oxopyridin-1(4H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.148629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.573651
• LogD (pH = 7.4): 3.5736504
• Log P: 3.573651
• 摩尔折射率: 99.6512 cm^3
• 极化性: 37.62659 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: 2.83
• LOG S: -4.04
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5