N-(1-hydroxy-2-methylpropan-2-yl)-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 386513
• 分子式: C16H17F3N2O4
• 平均质量: 358.3123896
• 单一同位素质量: 358.11404169
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NC(CO)(C)C
• Canonical SMILES: OCC(NC(=O)c1noc(c1)COc1cccc(c1)C(F)(F)F)(C)C
• InChI: InChI=1S/C16H17F3N2O4/c1-15(2,9-22)20-14(23)13-7-12(25-21-13)8-24-11-5-3-4-10(6-11)16(17,18)19/h3-7,22H,8-9H2,1-2H3,(H,20,23)
• InChIKey: PLIMEKJHURQMMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxy-2-methylpropan-2-yl)-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1-hydroxy-2-methylpropan-2-yl)-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-(2-hydroxy-1,1-dimethylethyl)-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.406415
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.169659
• LogD (pH = 7.4): 2.1696553
• Log P: 2.1696591
• 摩尔折射率: 83.3794 cm^3
• 极化性: 30.576221 Å^3
• 极化表面积: 84.59 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: 2.61
• LOG S: -4.64
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6