2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(4-phenylbutan-2-yl)acetamide

• ChemBase ID: 211117
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NC(CCc1ccccc1)C
• Canonical SMILES: CC(NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O)CCc1ccccc1
• InChI: InChI=1S/C22H23NO4/c1-14(8-9-16-6-4-3-5-7-16)23-21(25)13-19-15(2)18-11-10-17(24)12-20(18)27-22(19)26/h3-7,10-12,14,24H,8-9,13H2,1-2H3,(H,23,25)
• InChIKey: UGCDAJDFTHASRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(4-phenylbutan-2-yl)acetamide
• IUPAC Traditional name: 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(4-phenylbutan-2-yl)acetamide

Database IDs

• PubChem SID: 164267027
• PubChem CID: 6217029

CALCULATED PROPERTIES

• Acid pKa: 7.7668056
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5877492
• LogD (pH = 7.4): 3.4360023
• Log P: 3.5900776
• Molar Refractivity: 103.5413 cm^3
• Polarizability: 39.992954 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds