ethyl 2-(2-fluoro-5-methoxyphenyl)pyridine-3-carboxylate

• ChemBase编号: 653227
• 分子式: C15H14FNO3
• 平均质量: 275.2749632
• 单一同位素质量: 275.09577153
• SMILES: c1(c(C(=O)OCC)cccn1)c1c(ccc(c1)OC)F
• Canonical SMILES: CCOC(=O)c1cccnc1c1cc(OC)ccc1F
• InChI: InChI=1S/C15H14FNO3/c1-3-20-15(18)11-5-4-8-17-14(11)12-9-10(19-2)6-7-13(12)16/h4-9H,3H2,1-2H3
• InChIKey: MDTORLABZRKWGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(2-fluoro-5-methoxyphenyl)pyridine-3-carboxylate
• IUPAC传统名: ethyl 2-(2-fluoro-5-methoxyphenyl)pyridine-3-carboxylate
• 别名: ethyl 2-(2-fluoro-5-methoxyphenyl)nicotinate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.133825
• LogD (pH = 7.4): 3.1339629
• Log P: 3.1339648
• 摩尔折射率: 72.1188 cm^3
• 极化性: 28.824844 Å^3
• 极化表面积: 48.42 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: 4
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.08
• 极化表面积: 48.42 Å^2
• 可自由旋转的化学键: 5