N-[1-(2,5-dimethylphenyl)ethyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 474103
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)NC(c1c(ccc(c1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)C(NC(=O)c1ccc([nH]c1=O)C)C)C
• InChI: InChI=1S/C17H20N2O2/c1-10-5-6-11(2)15(9-10)13(4)19-17(21)14-8-7-12(3)18-16(14)20/h5-9,13H,1-4H3,(H,18,20)(H,19,21)
• InChIKey: GFSOINHNZTZCMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-dimethylphenyl)ethyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[1-(2,5-dimethylphenyl)ethyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[1-(2,5-dimethylphenyl)ethyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.752143
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3907998
• LogD (pH = 7.4): 2.3906312
• Log P: 2.3908021
• 摩尔折射率: 85.7714 cm^3
• 极化性: 31.63155 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.99
• LOG S: -2.97
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 3