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

• ChemBase编号: 336813
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=C(c1c(C)cc(n(c1=O)C)C)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H19N3O4S/c1-10-8-11(2)19(3)16(21)14(10)15(20)18-9-12-4-6-13(7-5-12)24(17,22)23/h4-8H,9H2,1-3H3,(H,18,20)(H2,17,22,23)
• InChIKey: JVQHVSZFSAJJMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.217234
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.02044485
• LogD (pH = 7.4): 0.01986678
• Log P: 0.020452376
• 摩尔折射率: 92.6068 cm^3
• 极化性: 35.266205 Å^3
• 极化表面积: 109.57 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: 2
• Log P: -0.16
• LOG S: -2.92
• 极化表面积: 111.26 Å^2
• 可自由旋转的化学键: 4