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

• ChemBase编号: 455699
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: S(=O)(=O)(CCN(C(=O)c1cc(=O)[nH]c(c1)CC)CC)c1ccc(cc1)C
• Canonical SMILES: CCN(C(=O)c1cc(CC)[nH]c(=O)c1)CCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H24N2O4S/c1-4-16-12-15(13-18(22)20-16)19(23)21(5-2)10-11-26(24,25)17-8-6-14(3)7-9-17/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,20,22)
• InChIKey: RFTANMHNXZIMPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.937921
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4813659
• LogD (pH = 7.4): 1.4812568
• Log P: 1.4813684
• 摩尔折射率: 103.389 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.02
• 极化表面积: 87.31 Å^2
• 可自由旋转的化学键: 7