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

• ChemBase编号: 607000
• 分子式: C17H12N4O
• 平均质量: 288.30338
• 单一同位素质量: 288.10111102
• SMILES: c1(nc(no1)C)c1cc(nc2c1cccc2)c1ccncc1
• Canonical SMILES: Cc1noc(n1)c1cc(nc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C17H12N4O/c1-11-19-17(22-21-11)14-10-16(12-6-8-18-9-7-12)20-15-5-3-2-4-13(14)15/h2-10H,1H3
• InChIKey: SOXLBUQNVMYPDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3028321
• LogD (pH = 7.4): 3.3212543
• Log P: 3.3214955
• 摩尔折射率: 92.9287 cm^3
• 极化性: 34.230034 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: 2.49
• LOG S: -3.43
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 2