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

• ChemBase编号: 505355
• 分子式: C17H16F3N3O2S
• 平均质量: 383.3880496
• 单一同位素质量: 383.09153243
• SMILES: n12c(C(=O)NC(CO)(C)C)csc1nc(c2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: OCC(NC(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)(C)C
• InChI: InChI=1S/C17H16F3N3O2S/c1-16(2,9-24)22-14(25)13-8-26-15-21-12(7-23(13)15)10-3-5-11(6-4-10)17(18,19)20/h3-8,24H,9H2,1-2H3,(H,22,25)
• InChIKey: SXLANAKQGYXRDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.644172
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.703918
• LogD (pH = 7.4): 2.7055216
• Log P: 2.705542
• 摩尔折射率: 103.4522 cm^3
• 极化性: 34.86998 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.66
• LOG S: -5.81
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 4