2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(4-phenylbutan-2-yl)acetamide

• ChemBase ID: 214720
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: c12oc(=O)c(c(c1ccc(c2O)O)C)CC(=O)NC(CCc1ccccc1)C
• Canonical SMILES: CC(NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2O)O)CCc1ccccc1
• InChI: InChI=1S/C22H23NO5/c1-13(8-9-15-6-4-3-5-7-15)23-19(25)12-17-14(2)16-10-11-18(24)20(26)21(16)28-22(17)27/h3-7,10-11,13,24,26H,8-9,12H2,1-2H3,(H,23,25)
• InChIKey: JMOUQWBSIZPIJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(4-phenylbutan-2-yl)acetamide
• IUPAC Traditional name: 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(4-phenylbutan-2-yl)acetamide

Database IDs

• PubChem SID: 164270630
• PubChem CID: 6236276

CALCULATED PROPERTIES

• Acid pKa: 7.976767
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.935076
• LogD (pH = 7.4): 3.835224
• Log P: 3.9365125
• Molar Refractivity: 105.5222 cm^3
• Polarizability: 40.608547 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds