{2-[2-(propan-2-yloxy)phenyl]quinolin-3-yl}methanol

• ChemBase ID: 321123
• Molecular Formular: C19H19NO2
• Molecular Mass: 293.35966
• Monoisotopic Mass: 293.14157885
• SMILES: c1(nc2c(cc1CO)cccc2)c1c(OC(C)C)cccc1
• Canonical SMILES: OCc1cc2ccccc2nc1c1ccccc1OC(C)C
• InChI: InChI=1S/C19H19NO2/c1-13(2)22-18-10-6-4-8-16(18)19-15(12-21)11-14-7-3-5-9-17(14)20-19/h3-11,13,21H,12H2,1-2H3
• InChIKey: DQNLJSQVEABNGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[2-(propan-2-yloxy)phenyl]quinolin-3-yl}methanol
• IUPAC Traditional name: [2-(2-isopropoxyphenyl)quinolin-3-yl]methanol
• Synonyms: [2-(2-isopropoxyphenyl)quinolin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 4.012328
• Log P: 4.012338
• Molar Refractivity: 87.19 cm^3
• Polarizability: 36.688137 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.96285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.011559

供应商提供(Chembridge)

• Log P: 3.09
• LOG S: -3.98
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1