7-methyl-8-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methoxy}quinoline

• ChemBase编号: 501527
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: n1c(onc1CCc1ccccc1)COc1c2ncccc2ccc1C
• Canonical SMILES: Cc1ccc2c(c1OCc1onc(n1)CCc1ccccc1)nccc2
• InChI: InChI=1S/C21H19N3O2/c1-15-9-11-17-8-5-13-22-20(17)21(15)25-14-19-23-18(24-26-19)12-10-16-6-3-2-4-7-16/h2-9,11,13H,10,12,14H2,1H3
• InChIKey: QGJRGFAMQLNFAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-8-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methoxy}quinoline
• IUPAC传统名: 7-methyl-8-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methoxy}quinoline
• 别名: 7-methyl-8-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methoxy}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.8790507
• LogD (pH = 7.4): 4.882119
• Log P: 4.8821583
• 摩尔折射率: 99.9867 cm^3
• 极化性: 39.059074 Å^3
• 极化表面积: 61.04 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: 3.75
• LOG S: -4.92
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 6