methyl 3-[5-oxo-4-(propan-2-yl)-2-(trifluoromethyl)-2,5-dihydro-1,3-oxazol-2-yl]propanoate

• ChemBase编号: 248643
• 分子式: C11H14F3NO4
• 平均质量: 281.2283696
• 单一同位素质量: 281.08749259
• SMILES: C1(N=C(C(=O)O1)C(C)C)(C(F)(F)F)CCC(=O)OC
• Canonical SMILES: COC(=O)CCC1(OC(=O)C(=N1)C(C)C)C(F)(F)F
• InChI: InChI=1S/C11H14F3NO4/c1-6(2)8-9(17)19-10(15-8,11(12,13)14)5-4-7(16)18-3/h6H,4-5H2,1-3H3
• InChIKey: PVBAOOOIKJKIPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[5-oxo-4-(propan-2-yl)-2-(trifluoromethyl)-2,5-dihydro-1,3-oxazol-2-yl]propanoate
• IUPAC传统名: methyl 3-[4-isopropyl-5-oxo-2-(trifluoromethyl)-1,3-oxazol-2-yl]propanoate
• 别名: methyl 3-[5-oxo-4-(propan-2-yl)-2-(trifluoromethyl)-2,5-dihydro-1,3-oxazol-2-yl]propanoate

登记号

• PubChem SID: 164304553
• PubChem CID: 71758547

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1895673
• LogD (pH = 7.4): 3.1895673
• Log P: 3.1895673
• 摩尔折射率: 57.6588 cm^3
• 极化性: 22.187748 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.467

产品相关信息

• 纯度: 95%