ethyl 5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate

• ChemBase编号: 801348
• 分子式: C12H12N2O4
• 平均质量: 248.23468
• 单一同位素质量: 248.07970687
• SMILES: o1c(nnc1c1c(cccc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnc(o1)c1ccccc1OC
• InChI: InChI=1S/C12H12N2O4/c1-3-17-12(15)11-14-13-10(18-11)8-6-4-5-7-9(8)16-2/h4-7H,3H2,1-2H3
• InChIKey: IBNOOLJJHLKJNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
• IUPAC传统名: ethyl 5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
• 别名: ETHYL 5-(2-METHOXYPHENYL)-1,3,4-OXADIAZOLE-2-CARBOXYLATE

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5596143
• LogD (pH = 7.4): 1.5596143
• Log P: 1.3596144
• 摩尔折射率: 74.7995 cm^3
• 极化性: 24.569786 Å^3
• 极化表面积: 74.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%