ethyl 2-(quinolin-3-yl)pyridine-3-carboxylate

• ChemBase编号: 499362
• 分子式: C17H14N2O2
• 平均质量: 278.30526
• 单一同位素质量: 278.1055277
• SMILES: c1(c(c2cc3c(nc2)cccc3)nccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cccnc1c1cnc2c(c1)cccc2
• InChI: InChI=1S/C17H14N2O2/c1-2-21-17(20)14-7-5-9-18-16(14)13-10-12-6-3-4-8-15(12)19-11-13/h3-11H,2H2,1H3
• InChIKey: AUNCBTKHXDGWPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(quinolin-3-yl)pyridine-3-carboxylate
• IUPAC传统名: ethyl 2-(quinolin-3-yl)pyridine-3-carboxylate
• 别名: ethyl 2-quinolin-3-ylnicotinate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3011823
• LogD (pH = 7.4): 3.3065202
• Log P: 3.3065886
• 摩尔折射率: 79.3605 cm^3
• 极化性: 33.339767 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: 2.77
• LOG S: -3.6
• 极化表面积: 52.08 Å^2
• 可自由旋转的化学键: 4