5-(2,3-dihydro-1-benzofuran-5-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 371834
• 分子式: C14H14N2O3
• 平均质量: 258.27256
• 单一同位素质量: 258.10044232
• SMILES: n1c(noc1c1cc2c(OCC2)cc1)C1COCC1
• Canonical SMILES: O1CCC(C1)c1noc(n1)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C14H14N2O3/c1-2-12-9(4-6-18-12)7-10(1)14-15-13(16-19-14)11-3-5-17-8-11/h1-2,7,11H,3-6,8H2
• InChIKey: JQLWYXMDZGQTDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dihydro-1-benzofuran-5-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(2,3-dihydro-1-benzofuran-5-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(2,3-dihydro-1-benzofuran-5-yl)-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2227347
• LogD (pH = 7.4): 2.222735
• Log P: 2.222735
• 摩尔折射率: 80.1686 cm^3
• 极化性: 26.53457 Å^3
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.71
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 2