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

• ChemBase编号: 412780
• 分子式: C15H15FN2O4S
• 平均质量: 338.3540032
• 单一同位素质量: 338.07365619
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NCCS(=O)(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)CCNC(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C15H15FN2O4S/c1-18-10-11(2-7-14(18)19)15(20)17-8-9-23(21,22)13-5-3-12(16)4-6-13/h2-7,10H,8-9H2,1H3,(H,17,20)
• InChIKey: ZXQOVQHNUHMZSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-1-methyl-6-oxopyridine-3-carboxamide
• 别名: N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.039952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.029245252
• LogD (pH = 7.4): 0.029245762
• Log P: 0.029245859
• 摩尔折射率: 83.4725 cm^3
• 极化性: 32.028496 Å^3
• 极化表面积: 83.55 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: 4
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.74
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 5