2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxylic acid

• ChemBase编号: 497312
• 分子式: C12H8F3NO4
• 平均质量: 287.1914296
• 单一同位素质量: 287.0405424
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H8F3NO4/c13-12(14,15)7-2-1-3-8(4-7)19-6-10-16-9(5-20-10)11(17)18/h1-5H,6H2,(H,17,18)
• InChIKey: MMJRDBMVHFBGIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxylic acid
• IUPAC传统名: 2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxylic acid
• 别名: 2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9229705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89282435
• LogD (pH = 7.4): -0.7251853
• Log P: 2.4763873
• 摩尔折射率: 60.0281 cm^3
• 极化性: 22.234987 Å^3
• 极化表面积: 72.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.14
• 极化表面积: 72.56 Å^2
• 可自由旋转的化学键: 4