N-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 842037
• 分子式: C16H17F3N2O2S
• 平均质量: 358.3785896
• 单一同位素质量: 358.09628345
• SMILES: c1(nc(sc1)CCC)C(=O)NCC(c1c(C(F)(F)F)cccc1)O
• Canonical SMILES: CCCc1scc(n1)C(=O)NCC(c1ccccc1C(F)(F)F)O
• InChI: InChI=1S/C16H17F3N2O2S/c1-2-5-14-21-12(9-24-14)15(23)20-8-13(22)10-6-3-4-7-11(10)16(17,18)19/h3-4,6-7,9,13,22H,2,5,8H2,1H3,(H,20,23)
• InChIKey: APWSWHVAJWETAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.814115
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3323588
• LogD (pH = 7.4): 3.332361
• Log P: 3.3323612
• 摩尔折射率: 85.0869 cm^3
• 极化性: 31.507088 Å^3
• 极化表面积: 62.22 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: 2
• Log P: 2.55
• LOG S: -3.99
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7