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

• ChemBase ID: 189654
• Molecular Formular: C19H19NO3
• Molecular Mass: 309.35906
• Monoisotopic Mass: 309.13649347
• SMILES: c12c(CN(Cc3ccccc3)C)c(ccc1c(cc(=O)o2)C)O
• Canonical SMILES: CN(Cc1c(O)ccc2c1oc(=O)cc2C)Cc1ccccc1
• InChI: InChI=1S/C19H19NO3/c1-13-10-18(22)23-19-15(13)8-9-17(21)16(19)12-20(2)11-14-6-4-3-5-7-14/h3-10,21H,11-12H2,1-2H3
• InChIKey: FDYJCKROLXALAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[benzyl(methyl)amino]methyl}-7-hydroxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 8-{[benzyl(methyl)amino]methyl}-7-hydroxy-4-methylchromen-2-one

Database IDs

• PubChem SID: 164245564
• PubChem CID: 5391089

CALCULATED PROPERTIES

• Acid pKa: 6.6157155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0998607
• LogD (pH = 7.4): 2.1381972
• Log P: 2.1394005
• Molar Refractivity: 90.9668 cm^3
• Polarizability: 34.785587 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds