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

• ChemBase编号: 530694
• 分子式: C15H18N2O3
• 平均质量: 274.31502
• 单一同位素质量: 274.13174245
• SMILES: n1c(noc1CCc1cc(OC)ccc1)C1COCC1
• Canonical SMILES: COc1cccc(c1)CCc1onc(n1)C1COCC1
• InChI: InChI=1S/C15H18N2O3/c1-18-13-4-2-3-11(9-13)5-6-14-16-15(17-20-14)12-7-8-19-10-12/h2-4,9,12H,5-8,10H2,1H3
• InChIKey: FDSCIXZJKGMRAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.61

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5738645
• LogD (pH = 7.4): 2.5738645
• Log P: 2.5738645
• 摩尔折射率: 75.521 cm^3
• 极化性: 28.350376 Å^3
• 极化表面积: 57.38 Å^2