8-{[benzyl(methyl)amino]methyl}-7-hydroxy-4-(8-methoxy-2-oxo-2H-chromen-3-yl)-2H-chromen-2-one

• ChemBase ID: 208039
• Molecular Formular: C28H23NO6
• Molecular Mass: 469.48532
• Monoisotopic Mass: 469.15253746
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(c(CN(Cc3ccccc3)C)c(cc2)O)oc(=O)c1
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2CN(Cc1ccccc1)C)O
• InChI: InChI=1S/C28H23NO6/c1-29(15-17-7-4-3-5-8-17)16-22-23(30)12-11-19-20(14-25(31)34-27(19)22)21-13-18-9-6-10-24(33-2)26(18)35-28(21)32/h3-14,30H,15-16H2,1-2H3
• InChIKey: OJQZLSUBLSTPND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[benzyl(methyl)amino]methyl}-7-hydroxy-4-(8-methoxy-2-oxo-2H-chromen-3-yl)-2H-chromen-2-one
• IUPAC Traditional name: 8-{[benzyl(methyl)amino]methyl}-7-hydroxy-4-(8-methoxy-2-oxochromen-3-yl)chromen-2-one

Database IDs

• PubChem SID: 164263949
• PubChem CID: 5577701

CALCULATED PROPERTIES

• Acid pKa: 6.435788
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8957644
• LogD (pH = 7.4): 2.7972162
• Log P: 2.77954
• Molar Refractivity: 132.3315 cm^3
• Polarizability: 50.421345 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds