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

• ChemBase ID: 653227
• Molecular Formular: C15H14FNO3
• Molecular Mass: 275.2749632
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-fluoro-5-methoxyphenyl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-fluoro-5-methoxyphenyl)pyridine-3-carboxylate
• Synonyms: ethyl 2-(2-fluoro-5-methoxyphenyl)nicotinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.133825
• LogD (pH = 7.4): 3.1339629
• Log P: 3.1339648
• Molar Refractivity: 72.1188 cm^3
• Polarizability: 28.824844 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.36
• LOG S: -4.08
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5