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

• ChemBase编号: 821886
• 分子式: C15H16ClN3O4S
• 平均质量: 369.82324
• 单一同位素质量: 369.05500469
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)NCCNC(=O)c1cn(c(=O)cc1)C
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)NCCNC(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C15H16ClN3O4S/c1-19-10-11(2-7-14(19)20)15(21)17-8-9-18-24(22,23)13-5-3-12(16)4-6-13/h2-7,10,18H,8-9H2,1H3,(H,17,21)
• InChIKey: FJBIPIAXVPRHGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.628225
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.32776845
• LogD (pH = 7.4): 0.32553017
• Log P: 0.32779768
• 摩尔折射率: 91.6085 cm^3
• 极化性: 35.370747 Å^3
• 极化表面积: 95.58 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: 2
• Log P: 0.6
• LOG S: -2.41
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 5