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

• ChemBase编号: 449680
• 分子式: C21H16FN5OS
• 平均质量: 405.4480432
• 单一同位素质量: 405.10595938
• SMILES: n12c(C(=O)N(Cc3nc4c([nH]3)cccc4)C)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn2c(n1)scc2C(=O)N(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H16FN5OS/c1-26(11-19-23-15-7-2-3-8-16(15)24-19)20(28)18-12-29-21-25-17(10-27(18)21)13-5-4-6-14(22)9-13/h2-10,12H,11H2,1H3,(H,23,24)
• InChIKey: AJIDEVLBSARWII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.4691
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1449363
• LogD (pH = 7.4): 3.2690344
• Log P: 3.2709196
• 摩尔折射率: 120.0924 cm^3
• 极化性: 43.00375 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 3.52
• LOG S: -6.43
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4