ethyl 2-[3-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,2,4-oxadiazol-5-yl]acetate

• ChemBase编号: 82898
• 分子式: C14H14N2O5
• 平均质量: 290.27136
• 单一同位素质量: 290.09027156
• SMILES: n1c(CC(=O)OCC)onc1C1Oc2c(cccc2)OC1
• Canonical SMILES: CCOC(=O)Cc1onc(n1)C1COc2c(O1)cccc2
• InChI: InChI=1S/C14H14N2O5/c1-2-18-13(17)7-12-15-14(16-21-12)11-8-19-9-5-3-4-6-10(9)20-11/h3-6,11H,2,7-8H2,1H3
• InChIKey: INYAIHSYQMHNPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[3-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,2,4-oxadiazol-5-yl]acetate
• IUPAC传统名: ethyl 2-[3-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,2,4-oxadiazol-5-yl]acetate
• 别名: ethyl 2-[3-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,2,4-oxadiazol-5-yl]acetate

登记号

• MDL号: MFCD01570527
• PubChem SID: 162070017
• PubChem CID: 2779267

理论计算性质

• Acid pKa: 18.120043
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0750074
• LogD (pH = 7.4): 2.0750074
• Log P: 2.0750074
• 摩尔折射率: 71.8026 cm^3
• 极化性: 27.58698 Å^3
• 极化表面积: 83.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true