5-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 656132
• 分子式: C15H16N2O4
• 平均质量: 288.29854
• 单一同位素质量: 288.111007
• SMILES: n1c(noc1CCc1cc2c(OCO2)cc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H16N2O4/c1-3-12-13(20-9-19-12)7-10(1)2-4-14-16-15(17-21-14)11-5-6-18-8-11/h1,3,7,11H,2,4-6,8-9H2
• InChIKey: YSYDXFGZMBICDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4570472
• LogD (pH = 7.4): 2.4570472
• Log P: 2.4570472
• 摩尔折射率: 74.8247 cm^3
• 极化性: 28.345894 Å^3
• 极化表面积: 66.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.67
• 极化表面积: 66.61 Å^2
• 可自由旋转的化学键: 4