5-[(naphthalen-2-yloxy)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 447338
• 分子式: C17H16N2O3
• 平均质量: 296.32054
• 单一同位素质量: 296.11609238
• SMILES: n1c(noc1COc1cc2c(cc1)cccc2)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)COc1ccc2c(c1)cccc2
• InChI: InChI=1S/C17H16N2O3/c1-2-4-13-9-15(6-5-12(13)3-1)21-11-16-18-17(19-22-16)14-7-8-20-10-14/h1-6,9,14H,7-8,10-11H2
• InChIKey: DZAMOYMGEIUPEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(naphthalen-2-yloxy)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[(naphthalen-2-yloxy)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[(2-naphthyloxy)methyl]-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): 3.0326016
• LogD (pH = 7.4): 3.0326016
• Log P: 3.0326016
• 摩尔折射率: 82.1472 cm^3
• 极化性: 32.29164 Å^3
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.4
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 4