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

• ChemBase编号: 355693
• 分子式: C20H20F3N3OS
• 平均质量: 407.4525096
• 单一同位素质量: 407.12791794
• SMILES: c1(n2c(nc(c2)c2ccc(C(F)(F)F)cc2)sc1)C(=O)N(C1CCCCC1)C
• Canonical SMILES: CN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)C1CCCCC1
• InChI: InChI=1S/C20H20F3N3OS/c1-25(15-5-3-2-4-6-15)18(27)17-12-28-19-24-16(11-26(17)19)13-7-9-14(10-8-13)20(21,22)23/h7-12,15H,2-6H2,1H3
• InChIKey: NSRCDWPPHBYFQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-methyl-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-cyclohexyl-N-methyl-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-cyclohexyl-N-methyl-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): 4.719838
• LogD (pH = 7.4): 4.721419
• Log P: 4.721439
• 摩尔折射率: 114.0138 cm^3
• 极化性: 38.947906 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: 3
• 质子供体: 0
• Log P: 4.68
• LOG S: -6.94
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 3