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

• ChemBase ID: 209333
• Molecular Formular: C20H21NO3
• Molecular Mass: 323.38564
• Monoisotopic Mass: 323.15214354
• SMILES: c12c(c(cc(=O)o2)C)cc(c(c1C)O)CN(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1cc2c(C)cc(=O)oc2c(c1O)C)Cc1ccccc1
• InChI: InChI=1S/C20H21NO3/c1-13-9-18(22)24-20-14(2)19(23)16(10-17(13)20)12-21(3)11-15-7-5-4-6-8-15/h4-10,23H,11-12H2,1-3H3
• InChIKey: RUXKGCNDQRGTJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[benzyl(methyl)amino]methyl}-7-hydroxy-4,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 6-{[benzyl(methyl)amino]methyl}-7-hydroxy-4,8-dimethylchromen-2-one

Database IDs

• PubChem SID: 164265243
• PubChem CID: 5578435

CALCULATED PROPERTIES

• Acid pKa: 7.068045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2135216
• LogD (pH = 7.4): 2.5429106
• Log P: 2.6423724
• Molar Refractivity: 96.008 cm^3
• Polarizability: 36.55316 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