3,4-dimethyl-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-5-sulfamoylbenzamide

• ChemBase编号: 510955
• 分子式: C19H20N4O3S2
• 平均质量: 416.5171
• 单一同位素质量: 416.09768252
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCc2nc(sc2)c2cnccc2)cc(c1C)C)N
• Canonical SMILES: O=C(c1cc(C)c(c(c1)S(=O)(=O)N)C)NCCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C19H20N4O3S2/c1-12-8-15(9-17(13(12)2)28(20,25)26)18(24)22-7-5-16-11-27-19(23-16)14-4-3-6-21-10-14/h3-4,6,8-11H,5,7H2,1-2H3,(H,22,24)(H2,20,25,26)
• InChIKey: PCIZLGIBDLRMGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethyl-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-5-sulfamoylbenzamide
• IUPAC传统名: 3,4-dimethyl-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-5-sulfamoylbenzamide
• 别名: 3-(aminosulfonyl)-4,5-dimethyl-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 10.178592
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1772158
• LogD (pH = 7.4): 2.1884897
• Log P: 2.189284
• 摩尔折射率: 119.2163 cm^3
• 极化性: 42.43162 Å^3
• 极化表面积: 115.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.63
• 极化表面积: 115.04 Å^2
• 可自由旋转的化学键: 6