2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-(2-phenylethyl)acetamide

• ChemBase ID: 213937
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NCCc1ccccc1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)NCCc1ccccc1
• InChI: InChI=1S/C21H21NO4/c1-13-10-17(23)20-14(2)16(21(25)26-18(20)11-13)12-19(24)22-9-8-15-6-4-3-5-7-15/h3-7,10-11,23H,8-9,12H2,1-2H3,(H,22,24)
• InChIKey: UNJLNGGRDMUYNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269847
• PubChem CID: 6221855

CALCULATED PROPERTIES

• Acid pKa: 7.661308
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2393894
• LogD (pH = 7.4): 3.054143
• Log P: 3.2423553
• Molar Refractivity: 99.5627 cm^3
• Polarizability: 38.076843 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds