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

• ChemBase编号: 546857
• 分子式: C20H17N3O3
• 平均质量: 347.36728
• 单一同位素质量: 347.12699142
• SMILES: n1c(noc1COc1c2ncccc2ccc1C)COc1ccccc1
• Canonical SMILES: Cc1ccc2c(c1OCc1onc(n1)COc1ccccc1)nccc2
• InChI: InChI=1S/C20H17N3O3/c1-14-9-10-15-6-5-11-21-19(15)20(14)25-13-18-22-17(23-26-18)12-24-16-7-3-2-4-8-16/h2-11H,12-13H2,1H3
• InChIKey: PRMLIWYQLIEPRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1408334
• LogD (pH = 7.4): 4.1439023
• Log P: 4.1439414
• 摩尔折射率: 96.6259 cm^3
• 极化性: 38.035625 Å^3
• 极化表面积: 70.27 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: 6
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.44
• 极化表面积: 70.27 Å^2
• 可自由旋转的化学键: 6