2-fluoro-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-sulfamoylbenzamide

• ChemBase编号: 674823
• 分子式: C13H13FN4O3S2
• 平均质量: 356.3957232
• 单一同位素质量: 356.04131052
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2nc3n(c2)CCS3)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C13H13FN4O3S2/c14-11-2-1-9(23(15,20)21)5-10(11)12(19)16-6-8-7-18-3-4-22-13(18)17-8/h1-2,5,7H,3-4,6H2,(H,16,19)(H2,15,20,21)
• InChIKey: YJBHPAHOKNXDCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 9.550842
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.54663014
• LogD (pH = 7.4): 0.58543766
• Log P: 0.5887027
• 摩尔折射率: 84.8157 cm^3
• 极化性: 32.483505 Å^3
• 极化表面积: 107.08 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: -0.31
• LOG S: -2.84
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 4