2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-phenylethyl)acetamide

• ChemBase ID: 214265
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCCc1ccccc1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H23NO5/c1-14-16-9-10-18(26-2)21(27-3)20(16)28-22(25)17(14)13-19(24)23-12-11-15-7-5-4-6-8-15/h4-10H,11-13H2,1-3H3,(H,23,24)
• InChIKey: DSMOZKUOXKDWBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-phenylethyl)acetamide
• IUPAC Traditional name: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(2-phenylethyl)acetamide

Database IDs

• PubChem SID: 164270175
• PubChem CID: 4869748

CALCULATED PROPERTIES

• Acid pKa: 14.680985
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.717157
• LogD (pH = 7.4): 2.717157
• Log P: 2.717157
• Molar Refractivity: 105.467 cm^3
• Polarizability: 40.750412 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds