6-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methoxy}quinoline

• ChemBase编号: 606915
• 分子式: C16H15N3O2
• 平均质量: 281.3092
• 单一同位素质量: 281.11642674
• SMILES: n1c(noc1COc1cc2c(nccc2)cc1)CC1CC1
• Canonical SMILES: c1cnc2c(c1)cc(cc2)OCc1onc(n1)CC1CC1
• InChI: InChI=1S/C16H15N3O2/c1-2-12-9-13(5-6-14(12)17-7-1)20-10-16-18-15(19-21-16)8-11-3-4-11/h1-2,5-7,9,11H,3-4,8,10H2
• InChIKey: OQXHCJDVLSTNTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methoxy}quinoline
• IUPAC传统名: 6-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methoxy}quinoline
• 别名: 6-{[3-(cyclopropylmethyl)-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): 3.0108519
• LogD (pH = 7.4): 3.0620034
• Log P: 3.0627007
• 摩尔折射率: 77.5969 cm^3
• 极化性: 30.711893 Å^3
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.23
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 5