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

• ChemBase编号: 122966
• 分子式: C13H14N2O5
• 平均质量: 278.26066
• 单一同位素质量: 278.09027156
• SMILES: n1c(onc1c1cc(c(cc1)OC)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1onc(n1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C13H14N2O5/c1-4-19-13(16)12-14-11(15-20-12)8-5-6-9(17-2)10(7-8)18-3/h5-7H,4H2,1-3H3
• InChIKey: UAOQPEANZVBDPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylate
• IUPAC传统名: ethyl 3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylate
• 别名: ethyl 3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylate

登记号

• PubChem SID: 162217319
• PubChem CID: 4912763

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1564496
• LogD (pH = 7.4): 2.1564496
• Log P: 2.1564496
• 摩尔折射率: 81.2627 cm^3
• 极化性: 27.11222 Å^3
• 极化表面积: 83.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true