methyl 3-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-carboxylate

• ChemBase编号: 86555
• 分子式: C10H10N2O4
• 平均质量: 222.1974
• 单一同位素质量: 222.06405681
• SMILES: o1c(c(c(n1)C)C(=O)OC)c1noc(c1)C
• Canonical SMILES: COC(=O)c1c(C)noc1c1noc(c1)C
• InChI: InChI=1S/C10H10N2O4/c1-5-4-7(12-15-5)9-8(10(13)14-3)6(2)11-16-9/h4H,1-3H3
• InChIKey: FDSIFWDGJSJXMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-carboxylate
• IUPAC传统名: methyl 3-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-carboxylate
• 别名: Methyl 3-methyl-5-(5-methylisoxazol-3-yl)isoxazole-4-carboxylate

登记号

• CAS号: 175277-12-0
• MDL号: MFCD00085130
• PubChem SID: 162073671
• PubChem CID: 658926

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.98982143
• LogD (pH = 7.4): 0.98982185
• Log P: 0.9898219
• 摩尔折射率: 55.3502 cm^3
• 极化性: 21.306564 Å^3
• 极化表面积: 78.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true