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

• ChemBase编号: 569241
• 分子式: C14H12FN3OS
• 平均质量: 289.3279832
• 单一同位素质量: 289.06851124
• SMILES: n12c(C(=O)N(C)C)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn2c(n1)scc2C(=O)N(C)C
• InChI: InChI=1S/C14H12FN3OS/c1-17(2)13(19)12-8-20-14-16-11(7-18(12)14)9-4-3-5-10(15)6-9/h3-8H,1-2H3
• InChIKey: QLQIZHSSSDJUDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1854465
• LogD (pH = 7.4): 2.187002
• Log P: 2.187022
• 摩尔折射率: 87.2423 cm^3
• 极化性: 29.123672 Å^3
• 极化表面积: 37.61 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: 0
• Log P: 1.91
• LOG S: -4.15
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 2