benzyl 3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate

• ChemBase编号: 96426
• 分子式: C13H10F3NO3
• 平均质量: 285.2186096
• 单一同位素质量: 285.06127785
• SMILES: o1c(c(C(=O)OCc2ccccc2)c(n1)C)C(F)(F)F
• Canonical SMILES: O=C(c1c(C)noc1C(F)(F)F)OCc1ccccc1
• InChI: InChI=1S/C13H10F3NO3/c1-8-10(11(20-17-8)13(14,15)16)12(18)19-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
• InChIKey: DLKKSHKNMNVXME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate
• IUPAC传统名: benzyl 3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate
• 别名: benzyl 3-methyl-5-(trifluoromethyl)isoxazole-4-carboxylate

登记号

• MDL号: MFCD00113928
• PubChem SID: 162083075
• PubChem CID: 2781485

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.994961
• LogD (pH = 7.4): 2.994961
• Log P: 2.994961
• 摩尔折射率: 64.5806 cm^3
• 极化性: 23.406178 Å^3
• 极化表面积: 52.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true