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

• ChemBase编号: 536720
• 分子式: C17H16F3N3O2S
• 平均质量: 383.3880496
• 单一同位素质量: 383.09153243
• SMILES: n12c(nc(c2)c2cc(C(F)(F)F)ccc2)scc1C(=O)NCC(O)CC
• Canonical SMILES: CCC(CNC(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C17H16F3N3O2S/c1-2-12(24)7-21-15(25)14-9-26-16-22-13(8-23(14)16)10-4-3-5-11(6-10)17(18,19)20/h3-6,8-9,12,24H,2,7H2,1H3,(H,21,25)
• InChIKey: MRNMICAXDHAGDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.629408
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9458654
• LogD (pH = 7.4): 2.9474673
• Log P: 2.9474878
• 摩尔折射率: 103.338 cm^3
• 极化性: 34.870888 Å^3
• 极化表面积: 66.63 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: 2
• Log P: 3.79
• LOG S: -6.11
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 4