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

• ChemBase编号: 744641
• 分子式: C17H16F3N3O3S
• 平均质量: 399.3874496
• 单一同位素质量: 399.08644705
• SMILES: n12c(C(=O)NC(CO)(CO)C)csc1nc(c2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: OCC(NC(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)(CO)C
• InChI: InChI=1S/C17H16F3N3O3S/c1-16(8-24,9-25)22-14(26)13-7-27-15-21-12(6-23(13)15)10-2-4-11(5-3-10)17(18,19)20/h2-7,24-25H,8-9H2,1H3,(H,22,26)
• InChIKey: BUKAOYXDUJEGEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.332109
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6570109
• LogD (pH = 7.4): 1.6586117
• Log P: 1.6586322
• 摩尔折射率: 104.9959 cm^3
• 极化性: 35.56293 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.52
• LOG S: -5.12
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 5