N-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 525948
• 分子式: C16H17F3N2O3
• 平均质量: 342.3129896
• 单一同位素质量: 342.11912707
• SMILES: c1(noc(c1)CCC)C(=O)NCC(c1c(C(F)(F)F)cccc1)O
• Canonical SMILES: CCCc1onc(c1)C(=O)NCC(c1ccccc1C(F)(F)F)O
• InChI: InChI=1S/C16H17F3N2O3/c1-2-5-10-8-13(21-24-10)15(23)20-9-14(22)11-6-3-4-7-12(11)16(17,18)19/h3-4,6-8,14,22H,2,5,9H2,1H3,(H,20,23)
• InChIKey: CYCJPQVTQFERBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.365056
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9365969
• LogD (pH = 7.4): 2.9365928
• Log P: 2.9365969
• 摩尔折射率: 81.9266 cm^3
• 极化性: 29.744616 Å^3
• 极化表面积: 75.36 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: 4
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.4
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 7