N-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 563972
• 分子式: C15H12F3N3OS
• 平均质量: 339.3354896
• 单一同位素质量: 339.06531768
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: CN(C(=O)c1cn2c(n1)scc2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H12F3N3OS/c1-20(8-10-3-2-4-11(7-10)15(16,17)18)13(22)12-9-21-5-6-23-14(21)19-12/h2-7,9H,8H2,1H3
• InChIKey: FPPYRDMFMMRRMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-methyl-N-[3-(trifluoromethyl)benzyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0793836
• LogD (pH = 7.4): 3.0794146
• Log P: 3.079415
• 摩尔折射率: 92.5985 cm^3
• 极化性: 29.305363 Å^3
• 极化表面积: 37.61 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: 2
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.46
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 4