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

• ChemBase编号: 410939
• 分子式: C14H10F3N3OS
• 平均质量: 325.3089096
• 单一同位素质量: 325.04966762
• SMILES: n12c(nc(c2)c2cc(C(F)(F)F)ccc2)scc1C(=O)NC
• Canonical SMILES: CNC(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H10F3N3OS/c1-18-12(21)11-7-22-13-19-10(6-20(11)13)8-3-2-4-9(5-8)14(15,16)17/h2-7H,1H3,(H,18,21)
• InChIKey: OXZQATMPAWMDJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.903273
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6968637
• LogD (pH = 7.4): 2.6984718
• Log P: 2.6984923
• 摩尔折射率: 88.1029 cm^3
• 极化性: 28.731415 Å^3
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -5.47
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 2