3-(2-methoxyethyl)-5-[1-(naphthalen-2-yloxy)ethyl]-1,2,4-oxadiazole

• ChemBase编号: 447673
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: n1c(onc1CCOC)C(Oc1cc2c(cc1)cccc2)C
• Canonical SMILES: COCCc1noc(n1)C(Oc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C17H18N2O3/c1-12(17-18-16(19-22-17)9-10-20-2)21-15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11-12H,9-10H2,1-2H3
• InChIKey: UVIHDEYOMIQHML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-5-[1-(naphthalen-2-yloxy)ethyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(2-methoxyethyl)-5-[1-(naphthalen-2-yloxy)ethyl]-1,2,4-oxadiazole
• 别名: 3-(2-methoxyethyl)-5-[1-(2-naphthyloxy)ethyl]-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): 3.4883554
• LogD (pH = 7.4): 3.4883554
• Log P: 3.4883554
• 摩尔折射率: 83.7982 cm^3
• 极化性: 33.021286 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: 2.98
• LOG S: -3.92
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 6