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

• ChemBase ID: 213992
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCC(c1ccccc1)O
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NCC(c1ccccc1)O
• InChI: InChI=1S/C22H23NO6/c1-13-15-9-10-18(27-2)21(28-3)20(15)29-22(26)16(13)11-19(25)23-12-17(24)14-7-5-4-6-8-14/h4-10,17,24H,11-12H2,1-3H3,(H,23,25)
• InChIKey: GVKPVVNECGOBLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269902
• PubChem CID: 4869270

CALCULATED PROPERTIES

• Acid pKa: 13.977917
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7981607
• LogD (pH = 7.4): 1.7981606
• Log P: 1.7981607
• Molar Refractivity: 106.6745 cm^3
• Polarizability: 41.38369 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds