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

• ChemBase编号: 674864
• 分子式: C19H20F3N3O2S
• 平均质量: 411.4412096
• 单一同位素质量: 411.12283256
• SMILES: c1(n2c(nc(c2)c2ccc(C(F)(F)F)cc2)sc1)C(=O)N(C(CCO)C)CC
• Canonical SMILES: OCCC(N(C(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)CC)C
• InChI: InChI=1S/C19H20F3N3O2S/c1-3-24(12(2)8-9-26)17(27)16-11-28-18-23-15(10-25(16)18)13-4-6-14(7-5-13)19(20,21)22/h4-7,10-12,26H,3,8-9H2,1-2H3
• InChIKey: IWIXWZNFLBAAGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(4-hydroxybutan-2-yl)-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-ethyl-N-(4-hydroxybutan-2-yl)-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-ethyl-N-(3-hydroxy-1-methylpropyl)-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.923785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0638154
• LogD (pH = 7.4): 3.0653892
• Log P: 3.0654092
• 摩尔折射率: 113.3247 cm^3
• 极化性: 38.509205 Å^3
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.75
• LOG S: -5.4
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 7