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

• ChemBase编号: 740980
• 分子式: C17H12N4O
• 平均质量: 288.30338
• 单一同位素质量: 288.10111102
• SMILES: n1c(onc1C)c1cc(c2c3ncccc3ccc2)ncc1
• Canonical SMILES: Cc1noc(n1)c1ccnc(c1)c1cccc2c1nccc2
• InChI: InChI=1S/C17H12N4O/c1-11-20-17(22-21-11)13-7-9-18-15(10-13)14-6-2-4-12-5-3-8-19-16(12)14/h2-10H,1H3
• InChIKey: BORIXOUPFMLOLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3159785
• LogD (pH = 7.4): 3.3214254
• Log P: 3.3214955
• 摩尔折射率: 92.9287 cm^3
• 极化性: 34.23037 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.75
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 2