2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(4-phenylbutan-2-yl)acetamide

• ChemBase ID: 214126
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)NC(CCc1ccccc1)C)C
• Canonical SMILES: CC(NC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)O)CCc1ccccc1
• InChI: InChI=1S/C22H23NO5/c1-13(8-9-15-6-4-3-5-7-15)23-20(26)12-17-14(2)21-18(25)10-16(24)11-19(21)28-22(17)27/h3-7,10-11,13,24-25H,8-9,12H2,1-2H3,(H,23,26)
• InChIKey: LBZAUJCRDQNSES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(4-phenylbutan-2-yl)acetamide
• IUPAC Traditional name: 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(4-phenylbutan-2-yl)acetamide

Database IDs

• PubChem SID: 164270036
• PubChem CID: 6221905

CALCULATED PROPERTIES

• Acid pKa: 7.3986845
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.281097
• LogD (pH = 7.4): 2.97837
• Log P: 3.2865124
• Molar Refractivity: 105.5222 cm^3
• Polarizability: 40.606915 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