2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(1-phenylethyl)acetamide

• ChemBase ID: 214398
• Molecular Formular: C20H19NO5
• Molecular Mass: 353.36856
• Monoisotopic Mass: 353.12632271
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)NC(c1ccccc1)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)O)NC(c1ccccc1)C
• InChI: InChI=1S/C20H19NO5/c1-11-15(10-18(24)21-12(2)13-6-4-3-5-7-13)20(25)26-17-9-14(22)8-16(23)19(11)17/h3-9,12,22-23H,10H2,1-2H3,(H,21,24)
• InChIKey: AAKLBYADUMCVCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(1-phenylethyl)acetamide
• IUPAC Traditional name: 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(1-phenylethyl)acetamide

Database IDs

• PubChem SID: 164270308
• PubChem CID: 6221957

CALCULATED PROPERTIES

• Acid pKa: 7.3986845
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.547867
• LogD (pH = 7.4): 2.24514
• Log P: 2.5532825
• Molar Refractivity: 96.1662 cm^3
• Polarizability: 36.928196 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