6-{[benzyl(methyl)amino]methyl}-5-hydroxy-4,7-dimethyl-2H-chromen-2-one

• ChemBase ID: 210824
• Molecular Formular: C20H21NO3
• Molecular Mass: 323.38564
• Monoisotopic Mass: 323.15214354
• SMILES: c12c(c(c(cc2oc(=O)cc1C)C)CN(Cc1ccccc1)C)O
• Canonical SMILES: CN(Cc1c(C)cc2c(c1O)c(C)cc(=O)o2)Cc1ccccc1
• InChI: InChI=1S/C20H21NO3/c1-13-9-17-19(14(2)10-18(22)24-17)20(23)16(13)12-21(3)11-15-7-5-4-6-8-15/h4-10,23H,11-12H2,1-3H3
• InChIKey: SLQVYIQAPFSGEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[benzyl(methyl)amino]methyl}-5-hydroxy-4,7-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 6-{[benzyl(methyl)amino]methyl}-5-hydroxy-4,7-dimethylchromen-2-one

Database IDs

• PubChem SID: 164266734
• PubChem CID: 5580237

CALCULATED PROPERTIES

• Acid pKa: 6.5409913
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5796282
• LogD (pH = 7.4): 2.5668344
• Log P: 2.5924826
• Molar Refractivity: 96.008 cm^3
• Polarizability: 36.55345 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds