methyl 3-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylate

• ChemBase编号: 93239
• 分子式: C13H10F3NO3
• 平均质量: 285.2186096
• 单一同位素质量: 285.06127785
• SMILES: n1c(c(c(c2ccc(cc2)C(F)(F)F)o1)C(=O)OC)C
• Canonical SMILES: COC(=O)c1c(C)noc1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H10F3NO3/c1-7-10(12(18)19-2)11(20-17-7)8-3-5-9(6-4-8)13(14,15)16/h3-6H,1-2H3
• InChIKey: JFXVMJOLMJJRDX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00100442
• PubChem SID: 162079924
• PubChem CID: 2775437

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.91771
• LogD (pH = 7.4): 2.9177132
• Log P: 2.9177134
• 摩尔折射率: 65.1042 cm^3
• 极化性: 24.621593 Å^3
• 极化表面积: 52.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Irritant/Light Sensitive