ethyl 5-methyl-1,3,4-oxadiazole-2-carboxylate

• ChemBase编号: 799303
• 分子式: C6H8N2O3
• 平均质量: 156.13932
• 单一同位素质量: 156.05349213
• SMILES: o1c(nnc1C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnc(o1)C
• InChI: InChI=1S/C6H8N2O3/c1-3-10-6(9)5-8-7-4(2)11-5/h3H2,1-2H3
• InChIKey: WSWXWCDHGTWBRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-methyl-1,3,4-oxadiazole-2-carboxylate
• IUPAC传统名: ethyl 5-methyl-1,3,4-oxadiazole-2-carboxylate
• 别名: 5-Methyl-[1,3,4]oxadiazole-2-carboxylic acid ethyl ester

登记号

• CAS号: 37641-36-4

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.18441993
• LogD (pH = 7.4): -0.18441993
• Log P: -0.38441992
• 摩尔折射率: 37.6754 cm^3
• 极化性: 13.654018 Å^3
• 极化表面积: 65.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 96%; 98%