2-fluoro-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-5-sulfamoylbenzamide

• ChemBase编号: 432597
• 分子式: C14H13FN4O3S2
• 平均质量: 368.4064232
• 单一同位素质量: 368.04131052
• SMILES: c12n(cc(n1)CNC(=O)c1cc(S(=O)(=O)N)ccc1F)cc(s2)C
• Canonical SMILES: Cc1cn2c(s1)nc(c2)CNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C14H13FN4O3S2/c1-8-6-19-7-9(18-14(19)23-8)5-17-13(20)11-4-10(24(16,21)22)2-3-12(11)15/h2-4,6-7H,5H2,1H3,(H,17,20)(H2,16,21,22)
• InChIKey: OLJDYNGXNXLPFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.5508
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0447936
• LogD (pH = 7.4): 1.0650961
• Log P: 1.0681056
• 摩尔折射率: 99.0085 cm^3
• 极化性: 33.16776 Å^3
• 极化表面积: 106.56 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: 2.14
• LOG S: -3.71
• 极化表面积: 106.56 Å^2
• 可自由旋转的化学键: 4