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

• ChemBase编号: 336164
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)c1cc(=O)[nH]c(c1)CC)N
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H19N3O4S/c1-2-13-9-12(10-15(20)19-13)16(21)18-8-7-11-3-5-14(6-4-11)24(17,22)23/h3-6,9-10H,2,7-8H2,1H3,(H,18,21)(H,19,20)(H2,17,22,23)
• InChIKey: OFABBTJJECUVDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-ethyl-6-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1H-pyridine-4-carboxamide
• 别名: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.147133
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.21240017
• LogD (pH = 7.4): 0.21172115
• Log P: 0.21240942
• 摩尔折射率: 92.632 cm^3
• 极化性: 35.268158 Å^3
• 极化表面积: 118.36 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: 3
• Log P: -0.47
• LOG S: -2.66
• 极化表面积: 122.12 Å^2
• 可自由旋转的化学键: 6