1-ethyl-N-[2-(2-methylpropanesulfonyl)ethyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 722037
• 分子式: C14H22N2O4S
• 平均质量: 314.40048
• 单一同位素质量: 314.13002819
• SMILES: S(=O)(=O)(CCNC(=O)c1cc(=O)n(cc1)CC)CC(C)C
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCCS(=O)(=O)CC(C)C
• InChI: InChI=1S/C14H22N2O4S/c1-4-16-7-5-12(9-13(16)17)14(18)15-6-8-21(19,20)10-11(2)3/h5,7,9,11H,4,6,8,10H2,1-3H3,(H,15,18)
• InChIKey: LHFKYHLVCUYLLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(2-methylpropanesulfonyl)ethyl]-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 1-ethyl-N-[2-(2-methylpropanesulfonyl)ethyl]-2-oxopyridine-4-carboxamide
• 别名: 1-ethyl-N-[2-(isobutylsulfonyl)ethyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.230114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47468227
• LogD (pH = 7.4): -0.47468185
• Log P: -0.47468182
• 摩尔折射率: 82.1373 cm^3
• 极化性: 31.95008 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: -0.34
• LOG S: -2.51
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 7