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

• ChemBase编号: 551164
• 分子式: C17H16F3N3O3S
• 平均质量: 399.3874496
• 单一同位素质量: 399.08644705
• SMILES: n12c(nc(c2)c2ccc(C(F)(F)F)cc2)scc1C(=O)NCC(O)COC
• Canonical SMILES: COCC(CNC(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)O
• InChI: InChI=1S/C17H16F3N3O3S/c1-26-8-12(24)6-21-15(25)14-9-27-16-22-13(7-23(14)16)10-2-4-11(5-3-10)17(18,19)20/h2-5,7,9,12,24H,6,8H2,1H3,(H,21,25)
• InChIKey: MPVBTHOBMYLKIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.035879
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0195503
• LogD (pH = 7.4): 2.0211613
• Log P: 2.021182
• 摩尔折射率: 105.1089 cm^3
• 极化性: 35.62946 Å^3
• 极化表面积: 75.86 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: 5
• 质子供体: 2
• Log P: 2.75
• LOG S: -5.6
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5