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

• ChemBase编号: 635816
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: n1c(noc1CCc1cc(c(cc1)C)OC)C1COCC1
• Canonical SMILES: COc1cc(CCc2onc(n2)C2COCC2)ccc1C
• InChI: InChI=1S/C16H20N2O3/c1-11-3-4-12(9-14(11)19-2)5-6-15-17-16(18-21-15)13-7-8-20-10-13/h3-4,9,13H,5-8,10H2,1-2H3
• InChIKey: BJHXCTWSELFFDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-methoxy-4-methylphenyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-(3-methoxy-4-methylphenyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[2-(3-methoxy-4-methylphenyl)ethyl]-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): 3.0736713
• LogD (pH = 7.4): 3.0736713
• Log P: 3.0736713
• 摩尔折射率: 80.5622 cm^3
• 极化性: 30.110733 Å^3
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.1
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 5