5-[3-(benzyloxy)propyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 582114
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: n1c(noc1CCCOCc1ccccc1)C1COCC1
• Canonical SMILES: C(OCc1ccccc1)CCc1onc(n1)C1COCC1
• InChI: InChI=1S/C16H20N2O3/c1-2-5-13(6-3-1)11-19-9-4-7-15-17-16(18-21-15)14-8-10-20-12-14/h1-3,5-6,14H,4,7-12H2
• InChIKey: CMGCWRGTQRNGTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(benzyloxy)propyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[3-(benzyloxy)propyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[3-(benzyloxy)propyl]-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): 2.5049431
• LogD (pH = 7.4): 2.5049431
• Log P: 2.5049431
• 摩尔折射率: 80.2553 cm^3
• 极化性: 30.272552 Å^3
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.85
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 7