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

• ChemBase编号: 327116
• 分子式: C18H22N2O4S
• 平均质量: 362.44328
• 单一同位素质量: 362.13002819
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N(CCS(=O)(=O)c1ccc(cc1)C)CC
• Canonical SMILES: CCN(C(=O)c1cccn(c1=O)C)CCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C18H22N2O4S/c1-4-20(18(22)16-6-5-11-19(3)17(16)21)12-13-25(23,24)15-9-7-14(2)8-10-15/h5-11H,4,12-13H2,1-3H3
• InChIKey: WXHCXWDABWOGSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-methyl-N-[2-(4-methylbenzenesulfonyl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-ethyl-1-methyl-N-[2-(4-methylbenzenesulfonyl)ethyl]-2-oxopyridine-3-carboxamide
• 别名: N-ethyl-1-methyl-N-{2-[(4-methylphenyl)sulfonyl]ethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 19.124617
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1326382
• LogD (pH = 7.4): 1.1326386
• Log P: 1.1326386
• 摩尔折射率: 98.0177 cm^3
• 极化性: 37.714672 Å^3
• 极化表面积: 74.76 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: 0
• Log P: 0.49
• LOG S: -2.26
• 极化表面积: 76.45 Å^2
• 可自由旋转的化学键: 6