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

• ChemBase编号: 525279
• 分子式: C15H16ClN3O4S
• 平均质量: 369.82324
• 单一同位素质量: 369.05500469
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)Cl)C)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H16ClN3O4S/c1-8-12(15(21)19-9(2)13(8)16)14(20)18-7-10-3-5-11(6-4-10)24(17,22)23/h3-6H,7H2,1-2H3,(H,18,20)(H,19,21)(H2,17,22,23)
• InChIKey: UBNFPTYMBGNLCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4,6-dimethyl-2-oxo-N-[(4-sulfamoylphenyl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-4,6-dimethyl-2-oxo-N-[(4-sulfamoylphenyl)methyl]-1H-pyridine-3-carboxamide
• 别名: N-[4-(aminosulfonyl)benzyl]-5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.563771
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.30533943
• LogD (pH = 7.4): 0.3027404
• Log P: 0.30537274
• 摩尔折射率: 92.4263 cm^3
• 极化性: 35.32847 Å^3
• 极化表面积: 118.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.38
• LOG S: -2.88
• 极化表面积: 122.12 Å^2
• 可自由旋转的化学键: 4