5-{[2-(benzyloxy)phenyl]methyl}-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 576210
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: n1c(noc1Cc1c(OCc2ccccc2)cccc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)Cc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C20H20N2O3/c1-2-6-15(7-3-1)13-24-18-9-5-4-8-16(18)12-19-21-20(22-25-19)17-10-11-23-14-17/h1-9,17H,10-14H2
• InChIKey: NRHGGCHQYCPHDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(benzyloxy)phenyl]methyl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{[2-(benzyloxy)phenyl]methyl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[2-(benzyloxy)benzyl]-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): 3.8794663
• LogD (pH = 7.4): 3.8794663
• Log P: 3.8794663
• 摩尔折射率: 95.5326 cm^3
• 极化性: 36.14797 Å^3
• 极化表面积: 57.38 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: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.12
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 6