N-ethyl-4,6-dimethyl-N-[2-(4-methylbenzenesulfonyl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 595563
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N(CCS(=O)(=O)c1ccc(cc1)C)CC
• Canonical SMILES: CCN(C(=O)c1c(C)cc([nH]c1=O)C)CCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H24N2O4S/c1-5-21(19(23)17-14(3)12-15(4)20-18(17)22)10-11-26(24,25)16-8-6-13(2)7-9-16/h6-9,12H,5,10-11H2,1-4H3,(H,20,22)
• InChIKey: FLCQKRGMTDFNDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4,6-dimethyl-N-[2-(4-methylbenzenesulfonyl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-ethyl-4,6-dimethyl-N-[2-(4-methylbenzenesulfonyl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-ethyl-4,6-dimethyl-N-{2-[(4-methylphenyl)sulfonyl]ethyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.033957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.354395
• LogD (pH = 7.4): 1.354307
• Log P: 1.3543965
• 摩尔折射率: 103.2221 cm^3
• 极化性: 39.55103 Å^3
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.07
• 极化表面积: 87.31 Å^2
• 可自由旋转的化学键: 6