N-[1-(2,4-dimethylphenyl)propyl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 674598
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(C(=O)NC(c2c(cc(cc2)C)C)CC)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCC(c1ccc(cc1C)C)NC(=O)c1cc(CC)[nH]c(=O)c1
• InChI: InChI=1S/C19H24N2O2/c1-5-15-10-14(11-18(22)20-15)19(23)21-17(6-2)16-8-7-12(3)9-13(16)4/h7-11,17H,5-6H2,1-4H3,(H,20,22)(H,21,23)
• InChIKey: JHHGZWUSKBGRDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,4-dimethylphenyl)propyl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-[1-(2,4-dimethylphenyl)propyl]-2-ethyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-[1-(2,4-dimethylphenyl)propyl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.938034
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2836554
• LogD (pH = 7.4): 3.2835462
• Log P: 3.2836576
• 摩尔折射率: 94.7443 cm^3
• 极化性: 35.31734 Å^3
• 极化表面积: 58.2 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: 2
• Log P: 3.07
• LOG S: -4.1
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 5