2-(dimethyl-1,3-thiazol-5-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide

• ChemBase编号: 728900
• 分子式: C14H17N3O3S2
• 平均质量: 339.43308
• 单一同位素质量: 339.07113342
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)Cc2sc(nc2C)C)cc1)N
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H17N3O3S2/c1-9-13(21-10(2)17-9)7-14(18)16-8-11-3-5-12(6-4-11)22(15,19)20/h3-6H,7-8H2,1-2H3,(H,16,18)(H2,15,19,20)
• InChIKey: CUULOAQRHQWDBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.21724
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.40201074
• LogD (pH = 7.4): 0.40328923
• Log P: 0.40389854
• 摩尔折射率: 84.8797 cm^3
• 极化性: 33.29668 Å^3
• 极化表面积: 102.15 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: 2
• Log P: -0.19
• LOG S: -2.82
• 极化表面积: 102.15 Å^2
• 可自由旋转的化学键: 5