N,N-dimethyl-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 401239
• 分子式: C15H12F3N3OS
• 平均质量: 339.3354896
• 单一同位素质量: 339.06531768
• SMILES: n12c(C(=O)N(C)C)csc1nc(c2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C15H12F3N3OS/c1-20(2)13(22)12-8-23-14-19-11(7-21(12)14)9-3-5-10(6-4-9)15(16,17)18/h3-8H,1-2H3
• InChIKey: SFBUFCGMTQTLAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N,N-dimethyl-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N,N-dimethyl-6-[4-(trifluoromethyl)phenyl]imidazo[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): 2.9205616
• LogD (pH = 7.4): 2.9221482
• Log P: 2.9221685
• 摩尔折射率: 92.9996 cm^3
• 极化性: 30.545784 Å^3
• 极化表面积: 37.61 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: 0
• Log P: 2.65
• LOG S: -5.41
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 2