3-(trifluoromethyl)phenyl 3-tert-butyl-1,2-oxazole-4-carboxylate

• ChemBase编号: 96499
• 分子式: C15H14F3NO3
• 平均质量: 313.2717696
• 单一同位素质量: 313.09257797
• SMILES: n1c(c(co1)C(=O)Oc1cccc(c1)C(F)(F)F)C(C)(C)C
• Canonical SMILES: O=C(c1conc1C(C)(C)C)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H14F3NO3/c1-14(2,3)12-11(8-21-19-12)13(20)22-10-6-4-5-9(7-10)15(16,17)18/h4-8H,1-3H3
• InChIKey: MZXSEVNBMDLEDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(trifluoromethyl)phenyl 3-tert-butyl-1,2-oxazole-4-carboxylate
• IUPAC传统名: 3-(trifluoromethyl)phenyl 3-tert-butyl-1,2-oxazole-4-carboxylate
• 别名: 3-(trifluoromethyl)phenyl 3-(tert-butyl)-4-isoxazolecarboxylate

登记号

• MDL号: MFCD00728900
• PubChem SID: 162083148
• PubChem CID: 2781612

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.8079815
• LogD (pH = 7.4): 4.8079815
• Log P: 4.8079815
• 摩尔折射率: 73.5705 cm^3
• 极化性: 26.984917 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