8-methoxy-5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]quinoline

• ChemBase编号: 666980
• 分子式: C19H15N3O2
• 平均质量: 317.3413
• 单一同位素质量: 317.11642674
• SMILES: n1c(oc(n1)C)c1cc(c2c3c(nccc3)c(cc2)OC)ccc1
• Canonical SMILES: COc1ccc(c2c1nccc2)c1cccc(c1)c1nnc(o1)C
• InChI: InChI=1S/C19H15N3O2/c1-12-21-22-19(24-12)14-6-3-5-13(11-14)15-8-9-17(23-2)18-16(15)7-4-10-20-18/h3-11H,1-2H3
• InChIKey: CPBXVADHSOTQAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7490451
• LogD (pH = 7.4): 2.7497206
• Log P: 2.7497292
• 摩尔折射率: 102.0466 cm^3
• 极化性: 37.63166 Å^3
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.09
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 3