6-(3-fluoro-4-methoxyphenyl)-N-(2,2,2-trifluoroethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 642918
• 分子式: C15H11F4N3O2S
• 平均质量: 373.3253528
• 单一同位素质量: 373.05081049
• SMILES: n12c(nc(c2)c2cc(c(cc2)OC)F)scc1C(=O)NCC(F)(F)F
• Canonical SMILES: COc1ccc(cc1F)c1cn2c(n1)scc2C(=O)NCC(F)(F)F
• InChI: InChI=1S/C15H11F4N3O2S/c1-24-12-3-2-8(4-9(12)16)10-5-22-11(6-25-14(22)21-10)13(23)20-7-15(17,18)19/h2-6H,7H2,1H3,(H,20,23)
• InChIKey: IBFHLYYVMQCZPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluoro-4-methoxyphenyl)-N-(2,2,2-trifluoroethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-fluoro-4-methoxyphenyl)-N-(2,2,2-trifluoroethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-fluoro-4-methoxyphenyl)-N-(2,2,2-trifluoroethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.8905945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7591639
• LogD (pH = 7.4): 2.7607505
• Log P: 2.7607708
• 摩尔折射率: 94.2589 cm^3
• 极化性: 31.138506 Å^3
• 极化表面积: 55.63 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: 4
• 质子供体: 1
• Log P: 3.95
• LOG S: -5.78
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3