N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-fluoro-5-sulfamoylbenzamide

• ChemBase编号: 713587
• 分子式: C13H15FN4O3S2
• 平均质量: 358.4116032
• 单一同位素质量: 358.05696058
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2nc(sc2)N(C)C)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C13H15FN4O3S2/c1-18(2)13-17-8(7-22-13)6-16-12(19)10-5-9(23(15,20)21)3-4-11(10)14/h3-5,7H,6H2,1-2H3,(H,16,19)(H2,15,20,21)
• InChIKey: FVBNHBCPSDREER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-fluoro-5-sulfamoylbenzamide
• IUPAC传统名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-fluoro-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 9.550787
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0528785
• LogD (pH = 7.4): 1.0506129
• Log P: 1.0533265
• 摩尔折射率: 85.6081 cm^3
• 极化性: 32.361217 Å^3
• 极化表面积: 105.39 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: -0.06
• LOG S: -3.07
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 5