methyl 5-cyclopropyl-1,2-oxazole-3-carboxylate

• ChemBase编号: 124562
• 分子式: C8H9NO3
• 平均质量: 167.16196
• 单一同位素质量: 167.05824315
• SMILES: c1(noc(c1)C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1noc(c1)C1CC1
• InChI: InChI=1S/C8H9NO3/c1-11-8(10)6-4-7(12-9-6)5-2-3-5/h4-5H,2-3H2,1H3
• InChIKey: GLVAWJNBOCMLMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-cyclopropyl-1,2-oxazole-3-carboxylate
• IUPAC传统名: methyl 5-cyclopropyl-1,2-oxazole-3-carboxylate
• 别名: methyl 5-cyclopropylisoxazole-3-carboxylate

登记号

• PubChem SID: 162218915
• PubChem CID: 7141936

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1504492
• LogD (pH = 7.4): 1.1504492
• Log P: 1.1504492
• 摩尔折射率: 41.4964 cm^3
• 极化性: 15.561421 Å^3
• 极化表面积: 52.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true