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

• ChemBase ID: 205161
• Molecular Formular: C24H21NO3
• Molecular Mass: 371.42844
• Monoisotopic Mass: 371.15214354
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)c1ccccc1)CN(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1cc(=O)oc2c1cc(O)c(c2)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C24H21NO3/c1-25(15-17-8-4-2-5-9-17)16-19-12-24(27)28-23-14-20(22(26)13-21(19)23)18-10-6-3-7-11-18/h2-14,26H,15-16H2,1H3
• InChIKey: RDYXMKZHLUIDJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[benzyl(methyl)amino]methyl}-6-hydroxy-7-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 4-{[benzyl(methyl)amino]methyl}-6-hydroxy-7-phenylchromen-2-one

Database IDs

• PubChem SID: 164261071
• PubChem CID: 1772117

CALCULATED PROPERTIES

• Acid pKa: 9.099654
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2944412
• LogD (pH = 7.4): 4.017401
• Log P: 4.326744
• Molar Refractivity: 111.0618 cm^3
• Polarizability: 43.957657 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds