methyl 2-(8-{[benzyl(methyl)amino]methyl}-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate

• ChemBase ID: 228212
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: c12oc(=O)c(c(c2ccc(c1CN(Cc1ccccc1)C)O)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2CN(Cc1ccccc1)C)O
• InChI: InChI=1S/C22H23NO5/c1-14-16-9-10-19(24)18(13-23(2)12-15-7-5-4-6-8-15)21(16)28-22(26)17(14)11-20(25)27-3/h4-10,24H,11-13H2,1-3H3
• InChIKey: WQIYKDMALCBQJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(8-{[benzyl(methyl)amino]methyl}-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate
• IUPAC Traditional name: methyl 2-(8-{[benzyl(methyl)amino]methyl}-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate

Database IDs

• PubChem SID: 164284122
• PubChem CID: 71755327

CALCULATED PROPERTIES

• Acid pKa: 6.5820193
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.78860193
• LogD (pH = 7.4): 1.8016696
• Log P: 1.7990643
• Molar Refractivity: 106.3594 cm^3
• Polarizability: 41.072475 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds