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

• ChemBase编号: 692004
• 分子式: C15H18N2O3
• 平均质量: 274.31502
• 单一同位素质量: 274.13174245
• SMILES: n1c(noc1CCc1ccc(cc1)OC)C1COCC1
• Canonical SMILES: COc1ccc(cc1)CCc1onc(n1)C1CCOC1
• InChI: InChI=1S/C15H18N2O3/c1-18-13-5-2-11(3-6-13)4-7-14-16-15(17-20-14)12-8-9-19-10-12/h2-3,5-6,12H,4,7-10H2,1H3
• InChIKey: NWQGAEROFVIGPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-methoxyphenyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-(4-methoxyphenyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[2-(4-methoxyphenyl)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): 2.5738645
• LogD (pH = 7.4): 2.5738645
• Log P: 2.5738645
• 摩尔折射率: 75.521 cm^3
• 极化性: 28.349754 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: 1.65
• LOG S: -2.61
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 5