ethyl 2-(6-methoxypyridin-3-yl)pyridine-3-carboxylate

• ChemBase编号: 856862
• 分子式: C14H14N2O3
• 平均质量: 258.27256
• 单一同位素质量: 258.10044232
• SMILES: c1(c(c2cnc(cc2)OC)nccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cccnc1c1ccc(nc1)OC
• InChI: InChI=1S/C14H14N2O3/c1-3-19-14(17)11-5-4-8-15-13(11)10-6-7-12(18-2)16-9-10/h4-9H,3H2,1-2H3
• InChIKey: ZHXSUULRWLNXBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(6-methoxypyridin-3-yl)pyridine-3-carboxylate
• IUPAC传统名: ethyl 2-(6-methoxypyridin-3-yl)pyridine-3-carboxylate
• 别名: ethyl 6'-methoxy-2,3'-bipyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3670988
• LogD (pH = 7.4): 2.3680358
• Log P: 2.3680477
• 摩尔折射率: 70.059 cm^3
• 极化性: 28.269365 Å^3
• 极化表面积: 61.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.98
• 极化表面积: 61.31 Å^2
• 可自由旋转的化学键: 5