2-[6-(8-methoxy-2-methylquinolin-5-yl)pyridin-3-yl]acetic acid

• ChemBase编号: 431761
• 分子式: C18H16N2O3
• 平均质量: 308.33124
• 单一同位素质量: 308.11609238
• SMILES: c12c(nc(cc2)C)c(ccc1c1ncc(CC(=O)O)cc1)OC
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1ccc(cn1)CC(=O)O
• InChI: InChI=1S/C18H16N2O3/c1-11-3-5-14-13(6-8-16(23-2)18(14)20-11)15-7-4-12(10-19-15)9-17(21)22/h3-8,10H,9H2,1-2H3,(H,21,22)
• InChIKey: MSUJFKXPVUOLMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(8-methoxy-2-methylquinolin-5-yl)pyridin-3-yl]acetic acid
• IUPAC传统名: [6-(8-methoxy-2-methylquinolin-5-yl)pyridin-3-yl]acetic acid
• 别名: [6-(8-methoxy-2-methylquinolin-5-yl)pyridin-3-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.713578
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.102015
• LogD (pH = 7.4): -0.54754746
• Log P: 1.8250552
• 摩尔折射率: 84.9489 cm^3
• 极化性: 35.49423 Å^3
• 极化表面积: 72.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.68
• 极化表面积: 72.31 Å^2
• 可自由旋转的化学键: 4