2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[3-(1-hydroxyethyl)phenyl]acetamide

• ChemBase ID: 218017
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)Nc1cc(C(O)C)ccc1)C
• Canonical SMILES: COc1cc(OC)c2c(c1)oc(=O)c(c2C)CC(=O)Nc1cccc(c1)C(O)C
• InChI: InChI=1S/C22H23NO6/c1-12-17(11-20(25)23-15-7-5-6-14(8-15)13(2)24)22(26)29-19-10-16(27-3)9-18(28-4)21(12)19/h5-10,13,24H,11H2,1-4H3,(H,23,25)
• InChIKey: RJSIGTWMWXGVKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[3-(1-hydroxyethyl)phenyl]acetamide
• IUPAC Traditional name: 2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[3-(1-hydroxyethyl)phenyl]acetamide

Database IDs

• PubChem SID: 164273927
• PubChem CID: 16408003

CALCULATED PROPERTIES

• Acid pKa: 10.876566
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3708143
• LogD (pH = 7.4): 2.3706715
• Log P: 2.3708162
• Molar Refractivity: 108.8925 cm^3
• Polarizability: 41.36885 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