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

• ChemBase ID: 219364
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)Nc1ccc(cc1)CCO
• Canonical SMILES: OCCc1ccc(cc1)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2OC)OC
• InChI: InChI=1S/C22H23NO6/c1-13-16-8-9-18(27-2)21(28-3)20(16)29-22(26)17(13)12-19(25)23-15-6-4-14(5-7-15)10-11-24/h4-9,24H,10-12H2,1-3H3,(H,23,25)
• InChIKey: ZTYFZVYJAWDBBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275274
• PubChem CID: 4868978

CALCULATED PROPERTIES

• Acid pKa: 10.943185
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2429008
• LogD (pH = 7.4): 2.242778
• Log P: 2.2429025
• Molar Refractivity: 109.2287 cm^3
• Polarizability: 41.29916 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