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

• ChemBase编号: 336554
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: n1c(noc1c1cc(c(cc1)OCC)OCC)C1COCC1
• Canonical SMILES: CCOc1cc(ccc1OCC)c1onc(n1)C1COCC1
• InChI: InChI=1S/C16H20N2O4/c1-3-20-13-6-5-11(9-14(13)21-4-2)16-17-15(18-22-16)12-7-8-19-10-12/h5-6,9,12H,3-4,7-8,10H2,1-2H3
• InChIKey: RHVBPXBNECIFDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-diethoxyphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(3,4-diethoxyphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(3,4-diethoxyphenyl)-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): 2.6943314
• LogD (pH = 7.4): 2.6943316
• Log P: 2.6943316
• 摩尔折射率: 92.8194 cm^3
• 极化性: 31.705713 Å^3
• 极化表面积: 66.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.01
• 极化表面积: 66.61 Å^2
• 可自由旋转的化学键: 6