2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 508768
• 分子式: C13H15N3O3S2
• 平均质量: 325.4065
• 单一同位素质量: 325.05548336
• SMILES: c1(nc(sc1C)C)C(=O)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: Cc1sc(c(n1)C(=O)NCc1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C13H15N3O3S2/c1-8-12(16-9(2)20-8)13(17)15-7-10-3-5-11(6-4-10)21(14,18)19/h3-6H,7H2,1-2H3,(H,15,17)(H2,14,18,19)
• InChIKey: YENULGMWYRTTKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]-1,3-thiazole-4-carboxamide
• 别名: N-[4-(aminosulfonyl)benzyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.217252
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1916126
• LogD (pH = 7.4): 1.191049
• Log P: 1.1916347
• 摩尔折射率: 81.137 cm^3
• 极化性: 31.28129 Å^3
• 极化表面积: 102.15 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: 0.4
• LOG S: -1.92
• 极化表面积: 102.15 Å^2
• 可自由旋转的化学键: 4