ethyl 2-(8-methylquinolin-5-yl)pyridine-3-carboxylate

• ChemBase编号: 787192
• 分子式: C18H16N2O2
• 平均质量: 292.33184
• 单一同位素质量: 292.12117776
• SMILES: c1(c(c2c3c(nccc3)c(cc2)C)nccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cccnc1c1ccc(c2c1cccn2)C
• InChI: InChI=1S/C18H16N2O2/c1-3-22-18(21)15-7-5-11-20-17(15)14-9-8-12(2)16-13(14)6-4-10-19-16/h4-11H,3H2,1-2H3
• InChIKey: VQCDHNNFOBGSGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(8-methylquinolin-5-yl)pyridine-3-carboxylate
• IUPAC传统名: ethyl 2-(8-methylquinolin-5-yl)pyridine-3-carboxylate
• 别名: ethyl 2-(8-methylquinolin-5-yl)nicotinate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7944572
• LogD (pH = 7.4): 3.8196785
• Log P: 3.82001
• 摩尔折射率: 84.4017 cm^3
• 极化性: 35.10406 Å^3
• 极化表面积: 52.08 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: 4
• 质子供体: 0
• Log P: 3.78
• LOG S: -4.56
• 极化表面积: 52.08 Å^2
• 可自由旋转的化学键: 4