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

• ChemBase编号: 524907
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: n1c(noc1CCc1cc(c(cc1)OC)OC)C1COCC1
• Canonical SMILES: COc1ccc(cc1OC)CCc1onc(n1)C1CCOC1
• InChI: InChI=1S/C16H20N2O4/c1-19-13-5-3-11(9-14(13)20-2)4-6-15-17-16(18-22-15)12-7-8-21-10-12/h3,5,9,12H,4,6-8,10H2,1-2H3
• InChIKey: FDBPRSAPQXZBRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[2-(3,4-dimethoxyphenyl)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): 2.3777802
• LogD (pH = 7.4): 2.3777804
• Log P: 2.3777804
• 摩尔折射率: 81.9842 cm^3
• 极化性: 30.892595 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: 1.47
• LOG S: -2.67
• 极化表面积: 66.61 Å^2
• 可自由旋转的化学键: 6