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

• ChemBase ID: 213717
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NC(c1ccccc1)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)NC(c1ccccc1)C
• InChI: InChI=1S/C21H21NO4/c1-12-9-17(23)20-13(2)16(21(25)26-18(20)10-12)11-19(24)22-14(3)15-7-5-4-6-8-15/h4-10,14,23H,11H2,1-3H3,(H,22,24)
• InChIKey: JMHDSFFJUOIPOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269627
• PubChem CID: 6221820

CALCULATED PROPERTIES

• Acid pKa: 7.6613073
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3673031
• LogD (pH = 7.4): 3.1820567
• Log P: 3.3702693
• Molar Refractivity: 99.2265 cm^3
• Polarizability: 38.074383 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds