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

• ChemBase编号: 622948
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H19N3O4S/c1-10-9-11(2)19-16(21)14(10)15(20)18-8-7-12-3-5-13(6-4-12)24(17,22)23/h3-6,9H,7-8H2,1-2H3,(H,18,20)(H,19,21)(H2,17,22,23)
• InChIKey: NYZWUCMFJWRDRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-2-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1H-pyridine-3-carboxamide
• 别名: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.161413
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.08542899
• LogD (pH = 7.4): 0.08477153
• Log P: 0.085437514
• 摩尔折射率: 92.4651 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.41
• LOG S: -2.71
• 极化表面积: 122.12 Å^2
• 可自由旋转的化学键: 5