2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-(2-phenylethyl)acetamide

• ChemBase ID: 197721
• Molecular Formular: C20H19NO4
• Molecular Mass: 337.36916
• Monoisotopic Mass: 337.13140809
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCCc1ccccc1)C
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2C)NCCc1ccccc1
• InChI: InChI=1S/C20H19NO4/c1-14-11-20(23)25-18-12-16(7-8-17(14)18)24-13-19(22)21-10-9-15-5-3-2-4-6-15/h2-8,11-12H,9-10,13H2,1H3,(H,21,22)
• InChIKey: YYXDPXCCFCWHLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-(2-phenylethyl)acetamide
• IUPAC Traditional name: 2-[(4-methyl-2-oxochromen-7-yl)oxy]-N-(2-phenylethyl)acetamide

Database IDs

• PubChem SID: 164253631
• PubChem CID: 907575

CALCULATED PROPERTIES

• Acid pKa: 14.846243
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8329341
• LogD (pH = 7.4): 2.8329341
• Log P: 2.8329341
• Molar Refractivity: 94.4649 cm^3
• Polarizability: 36.382183 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds