6-(4-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 485424
• 分子式: C13H10FN3OS
• 平均质量: 275.3014032
• 单一同位素质量: 275.05286118
• SMILES: n12c(nc(c2)c2ccc(cc2)F)scc1C(=O)NC
• Canonical SMILES: CNC(=O)c1csc2n1cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C13H10FN3OS/c1-15-12(18)11-7-19-13-16-10(6-17(11)13)8-2-4-9(14)5-3-8/h2-7H,1H3,(H,15,18)
• InChIKey: GJQAAMFOFSVSAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.908275
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9616982
• LogD (pH = 7.4): 1.963325
• Log P: 1.9633459
• 摩尔折射率: 82.3456 cm^3
• 极化性: 27.287397 Å^3
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.37
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 2