N-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 759528
• 分子式: C17H16FN5OS
• 平均质量: 357.4052432
• 单一同位素质量: 357.10595938
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(CCc1nc2c([nH]1)ccc(c2)F)CC
• Canonical SMILES: CCN(C(=O)c1cn2c(n1)scc2)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C17H16FN5OS/c1-2-22(16(24)14-10-23-7-8-25-17(23)21-14)6-5-15-19-12-4-3-11(18)9-13(12)20-15/h3-4,7-10H,2,5-6H2,1H3,(H,19,20)
• InChIKey: CHONJUSQFPYQBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-ethyl-N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.882197
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0674343
• LogD (pH = 7.4): 2.2935956
• Log P: 2.297514
• 摩尔折射率: 104.5267 cm^3
• 极化性: 35.781322 Å^3
• 极化表面积: 66.29 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: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -5.67
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5