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

• ChemBase ID: 543057
• Molecular Formular: C15H14FNO3
• Molecular Mass: 275.2749632
• Monoisotopic Mass: 275.09577153
• SMILES: c1(C(=O)OCC)cc(c2c(ccc(c2)OC)F)cnc1
• Canonical SMILES: CCOC(=O)c1cncc(c1)c1cc(OC)ccc1F
• InChI: InChI=1S/C15H14FNO3/c1-3-20-15(18)11-6-10(8-17-9-11)13-7-12(19-2)4-5-14(13)16/h4-9H,3H2,1-2H3
• InChIKey: SVPTYCPGYHSYBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7475393
• LogD (pH = 7.4): 2.7481072
• Log P: 2.7481143
• Molar Refractivity: 72.4908 cm^3
• Polarizability: 28.818743 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: 3.72
• LOG S: -4.38
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5