3-({[(8-methoxyquinolin-5-yl)methyl](methyl)amino}methyl)-4H-chromen-4-one

• ChemBase ID: 844226
• Molecular Formular: C22H20N2O3
• Molecular Mass: 360.4058
• Monoisotopic Mass: 360.14739251
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(Cc1coc2c(c1=O)cccc2)C
• InChI: InChI=1S/C22H20N2O3/c1-24(13-16-14-27-19-8-4-3-6-18(19)22(16)25)12-15-9-10-20(26-2)21-17(15)7-5-11-23-21/h3-11,14H,12-13H2,1-2H3
• InChIKey: VCENHUGIARWCMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(8-methoxyquinolin-5-yl)methyl](methyl)amino}methyl)-4H-chromen-4-one
• IUPAC Traditional name: 3-({[(8-methoxyquinolin-5-yl)methyl](methyl)amino}methyl)chromen-4-one
• Synonyms: 3-{[[(8-methoxyquinolin-5-yl)methyl](methyl)amino]methyl}-4H-chromen-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2243937
• LogD (pH = 7.4): 2.8624585
• Log P: 3.217463
• Molar Refractivity: 104.1438 cm^3
• Polarizability: 41.413364 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.17
• LOG S: -3.52
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 5