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

• ChemBase ID: 189749
• Molecular Formular: C24H21NO3
• Molecular Mass: 371.42844
• Monoisotopic Mass: 371.15214354
• SMILES: c12c(CN(Cc3ccccc3)C)c(ccc1c(cc(=O)o2)c1ccccc1)O
• Canonical SMILES: O=c1cc(c2ccccc2)c2c(o1)c(CN(Cc1ccccc1)C)c(cc2)O
• InChI: InChI=1S/C24H21NO3/c1-25(15-17-8-4-2-5-9-17)16-21-22(26)13-12-19-20(14-23(27)28-24(19)21)18-10-6-3-7-11-18/h2-14,26H,15-16H2,1H3
• InChIKey: UJDDXBAHKLXHGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245659
• PubChem CID: 5348541

CALCULATED PROPERTIES

• Acid pKa: 6.535865
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2913413
• LogD (pH = 7.4): 3.2692714
• Log P: 3.2606616
• Molar Refractivity: 120.2375 cm^3
• Polarizability: 42.549034 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds