methyl 5-acetyl-3-ethyl-1,2-oxazole-4-carboxylate

• ChemBase编号: 86711
• 分子式: C9H11NO4
• 平均质量: 197.18794
• 单一同位素质量: 197.06880784
• SMILES: o1c(c(c(n1)CC)C(=O)OC)C(=O)C
• Canonical SMILES: COC(=O)c1c(CC)noc1C(=O)C
• InChI: InChI=1S/C9H11NO4/c1-4-6-7(9(12)13-3)8(5(2)11)14-10-6/h4H2,1-3H3
• InChIKey: AYYATAZJCFFYFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-acetyl-3-ethyl-1,2-oxazole-4-carboxylate
• IUPAC传统名: methyl 5-acetyl-3-ethyl-1,2-oxazole-4-carboxylate
• 别名: Methyl 5-acetyl-3-ethylisoxazole-4-carboxylate

登记号

• CAS号: 175277-79-9
• MDL号: MFCD00204723
• PubChem SID: 162073827
• PubChem CID: 2799980

理论计算性质

• Acid pKa: 12.70502
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.65082276
• LogD (pH = 7.4): 0.6508207
• Log P: 0.6508228
• 摩尔折射率: 49.024 cm^3
• 极化性: 18.221506 Å^3
• 极化表面积: 69.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true