2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(1-phenylethyl)acetamide

• ChemBase ID: 214343
• Molecular Formular: C20H19NO5
• Molecular Mass: 353.36856
• Monoisotopic Mass: 353.12632271
• SMILES: c12oc(=O)c(c(c1ccc(c2O)O)C)CC(=O)NC(c1ccccc1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2O)O)NC(c1ccccc1)C
• InChI: InChI=1S/C20H19NO5/c1-11-14-8-9-16(22)18(24)19(14)26-20(25)15(11)10-17(23)21-12(2)13-6-4-3-5-7-13/h3-9,12,22,24H,10H2,1-2H3,(H,21,23)
• InChIKey: DBEZPPYUXRLUJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(1-phenylethyl)acetamide
• IUPAC Traditional name: 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(1-phenylethyl)acetamide

Database IDs

• PubChem SID: 164270253
• PubChem CID: 6221948

CALCULATED PROPERTIES

• Acid pKa: 7.976767
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.2018461
• LogD (pH = 7.4): 3.101994
• Log P: 3.2032826
• Molar Refractivity: 96.1662 cm^3
• Polarizability: 36.929817 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds