2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[3-(1-hydroxyethyl)phenyl]acetamide

• ChemBase ID: 218188
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)Nc1cc(C(O)C)ccc1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)Nc1cccc(c1)C(O)C
• InChI: InChI=1S/C22H23NO6/c1-12-16-8-9-18(27-3)21(28-4)20(16)29-22(26)17(12)11-19(25)23-15-7-5-6-14(10-15)13(2)24/h5-10,13,24H,11H2,1-4H3,(H,23,25)
• InChIKey: ZLTNWBMSDFGIQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[3-(1-hydroxyethyl)phenyl]acetamide
• IUPAC Traditional name: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[3-(1-hydroxyethyl)phenyl]acetamide

Database IDs

• PubChem SID: 164274098
• PubChem CID: 16408166

CALCULATED PROPERTIES

• Acid pKa: 10.940571
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3708146
• LogD (pH = 7.4): 2.3706913
• Log P: 2.3708162
• Molar Refractivity: 108.8925 cm^3
• Polarizability: 41.370537 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds