4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-(pyridin-4-yl)quinoline

• ChemBase编号: 626258
• 分子式: C19H16N4O2
• 平均质量: 332.35594
• 单一同位素质量: 332.12732577
• SMILES: c1(nc(no1)CCOC)c1cc(nc2c1cccc2)c1ccncc1
• Canonical SMILES: COCCc1noc(n1)c1cc(nc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C19H16N4O2/c1-24-11-8-18-22-19(25-23-18)15-12-17(13-6-9-20-10-7-13)21-16-5-3-2-4-14(15)16/h2-7,9-10,12H,8,11H2,1H3
• InChIKey: FUZHPOCKCNFTHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-(pyridin-4-yl)quinoline
• IUPAC传统名: 4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-(pyridin-4-yl)quinoline
• 别名: 4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-(4-pyridinyl)quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2640433
• LogD (pH = 7.4): 3.282465
• Log P: 3.282706
• 摩尔折射率: 104.0815 cm^3
• 极化性: 38.571133 Å^3
• 极化表面积: 73.93 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: 6
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.76
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 5