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

• ChemBase ID: 189552
• Molecular Formular: C21H23NO3
• Molecular Mass: 337.41222
• Monoisotopic Mass: 337.1677936
• SMILES: c12c(c(ccc1c(cc(=O)o2)c1ccccc1)O)CN(CCCC)C
• Canonical SMILES: CCCCN(Cc1c(O)ccc2c1oc(=O)cc2c1ccccc1)C
• InChI: InChI=1S/C21H23NO3/c1-3-4-12-22(2)14-18-19(23)11-10-16-17(13-20(24)25-21(16)18)15-8-6-5-7-9-15/h5-11,13,23H,3-4,12,14H2,1-2H3
• InChIKey: RDOOISBDYPOMMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245462
• PubChem CID: 5310759

CALCULATED PROPERTIES

• Acid pKa: 6.5416827
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7864059
• LogD (pH = 7.4): 2.7746382
• Log P: 2.8050823
• Molar Refractivity: 109.4985 cm^3
• Polarizability: 38.466957 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds