ethyl 5-(2,4-dimethoxyphenyl)pyridine-3-carboxylate

• ChemBase编号: 486628
• 分子式: C16H17NO4
• 平均质量: 287.31048
• 单一同位素质量: 287.11575803
• SMILES: c1(C(=O)OCC)cc(c2c(cc(cc2)OC)OC)cnc1
• Canonical SMILES: CCOC(=O)c1cncc(c1)c1ccc(cc1OC)OC
• InChI: InChI=1S/C16H17NO4/c1-4-21-16(18)12-7-11(9-17-10-12)14-6-5-13(19-2)8-15(14)20-3/h5-10H,4H2,1-3H3
• InChIKey: UEKZBLINXUYZIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(2,4-dimethoxyphenyl)pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(2,4-dimethoxyphenyl)pyridine-3-carboxylate
• 别名: ethyl 5-(2,4-dimethoxyphenyl)nicotinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.447053
• LogD (pH = 7.4): 2.4477324
• Log P: 2.447741
• 摩尔折射率: 78.7376 cm^3
• 极化性: 31.67498 Å^3
• 极化表面积: 57.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.63
• 极化表面积: 57.65 Å^2
• 可自由旋转的化学键: 6