2,4-difluoro-6-(2-methoxyquinolin-3-yl)phenol

• ChemBase ID: 593664
• Molecular Formular: C16H11F2NO2
• Molecular Mass: 287.2608464
• Monoisotopic Mass: 287.07578504
• SMILES: c1(c2c(nc3c(c2)cccc3)OC)c(c(cc(c1)F)F)O
• Canonical SMILES: COc1nc2ccccc2cc1c1cc(F)cc(c1O)F
• InChI: InChI=1S/C16H11F2NO2/c1-21-16-12(6-9-4-2-3-5-14(9)19-16)11-7-10(17)8-13(18)15(11)20/h2-8,20H,1H3
• InChIKey: XSIHOBDEXBOZBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-6-(2-methoxyquinolin-3-yl)phenol
• IUPAC Traditional name: 2,4-difluoro-6-(2-methoxyquinolin-3-yl)phenol
• Synonyms: 2,4-difluoro-6-(2-methoxyquinolin-3-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.664309
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.193695
• LogD (pH = 7.4): 4.0099673
• Log P: 4.1967506
• Molar Refractivity: 74.3059 cm^3
• Polarizability: 30.315308 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.41
• LOG S: -3.63
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 2