3,5-diethyl 4-hydroxy-1,2-oxazole-3,5-dicarboxylate

• ChemBase编号: 170677
• 分子式: C9H11NO6
• 平均质量: 229.18674
• 单一同位素质量: 229.05863708
• SMILES: c1(c(noc1C(=O)OCC)C(=O)OCC)O
• Canonical SMILES: CCOC(=O)c1onc(c1O)C(=O)OCC
• InChI: InChI=1S/C9H11NO6/c1-3-14-8(12)5-6(11)7(16-10-5)9(13)15-4-2/h11H,3-4H2,1-2H3
• InChIKey: VQAPFTIVWFDRCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-diethyl 4-hydroxy-1,2-oxazole-3,5-dicarboxylate
• IUPAC传统名: 3,5-diethyl 4-hydroxy-1,2-oxazole-3,5-dicarboxylate
• 别名: 4-Hydroxy-3,5-isoxazoledicarboxylic Acid Diethyl Ester; 4-Hydroxy-3,5-isoxazoledicarboxylic Acid 3,5-Diethyl Ester

登记号

• CAS号: 23468-99-7
• PubChem SID: 164226587
• PubChem CID: 54680552

理论计算性质

• Acid pKa: 4.9943867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9922915
• LogD (pH = 7.4): 0.4609553
• Log P: 1.5106472
• 摩尔折射率: 52.5342 cm^3
• 极化性: 19.752686 Å^3
• 极化表面积: 98.86 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

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Off-white Crystal