N-[1-(2,4-dimethylphenyl)propyl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 531267
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NC(c1c(cc(cc1)C)C)CC
• Canonical SMILES: CCC(c1ccc(cc1C)C)NC(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C18H22N2O2/c1-5-16(14-9-8-12(2)11-13(14)3)19-17(21)15-7-6-10-20(4)18(15)22/h6-11,16H,5H2,1-4H3,(H,19,21)
• InChIKey: FACNQAJMOQUXIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,4-dimethylphenyl)propyl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[1-(2,4-dimethylphenyl)propyl]-1-methyl-2-oxopyridine-3-carboxamide
• 别名: N-[1-(2,4-dimethylphenyl)propyl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.227218
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9349277
• LogD (pH = 7.4): 2.9349277
• Log P: 2.934928
• 摩尔折射率: 89.373 cm^3
• 极化性: 33.474365 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.38
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 4