2-(quinolin-8-yloxy)pyridine-3-carboxylic acid

• ChemBase编号: 122762
• 分子式: C15H10N2O3
• 平均质量: 266.2515
• 单一同位素质量: 266.06914219
• SMILES: c1(c(C(=O)O)cccn1)Oc1c2ncccc2ccc1
• Canonical SMILES: OC(=O)c1cccnc1Oc1cccc2c1nccc2
• InChI: InChI=1S/C15H10N2O3/c18-15(19)11-6-3-9-17-14(11)20-12-7-1-4-10-5-2-8-16-13(10)12/h1-9H,(H,18,19)
• InChIKey: QKUCENYSZARJKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(quinolin-8-yloxy)pyridine-3-carboxylic acid
• IUPAC传统名: 2-(quinolin-8-yloxy)pyridine-3-carboxylic acid
• 别名: 2-(quinolin-8-yloxy)nicotinic acid

登记号

• PubChem SID: 162217115
• PubChem CID: 42481049

理论计算性质

• Acid pKa: 4.4257665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5501659
• LogD (pH = 7.4): -0.2083356
• Log P: 2.5065863
• 摩尔折射率: 71.6329 cm^3
• 极化性: 28.70386 Å^3
• 极化表面积: 72.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true