8-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy}quinoline-2-carboxamide

• ChemBase编号: 707248
• 分子式: C20H16N4O4
• 平均质量: 376.36544
• 单一同位素质量: 376.11715501
• SMILES: n1c(noc1COc1c2nc(C(=O)N)ccc2ccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)COc1cccc2c1nc(cc2)C(=O)N
• InChI: InChI=1S/C20H16N4O4/c1-26-14-8-5-13(6-9-14)20-23-17(28-24-20)11-27-16-4-2-3-12-7-10-15(19(21)25)22-18(12)16/h2-10H,11H2,1H3,(H2,21,25)
• InChIKey: XDXDAVIFKBYIKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.720587
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9680362
• LogD (pH = 7.4): 2.9680362
• Log P: 2.9680362
• 摩尔折射率: 111.5789 cm^3
• 极化性: 39.797924 Å^3
• 极化表面积: 113.36 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: 7
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.51
• 极化表面积: 113.36 Å^2
• 可自由旋转的化学键: 6