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

• ChemBase ID: 214688
• Molecular Formular: C23H25NO4
• Molecular Mass: 379.4489
• Monoisotopic Mass: 379.17835829
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NC(CCc1ccccc1)C)C
• Canonical SMILES: CC(NC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)CCc1ccccc1
• InChI: InChI=1S/C23H25NO4/c1-14-11-19(25)22-16(3)18(23(27)28-20(22)12-14)13-21(26)24-15(2)9-10-17-7-5-4-6-8-17/h4-8,11-12,15,25H,9-10,13H2,1-3H3,(H,24,26)
• InChIKey: HFOIWIBAVXISBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270598
• PubChem CID: 6236273

CALCULATED PROPERTIES

• Acid pKa: 7.6613073
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.100533
• LogD (pH = 7.4): 3.9152865
• Log P: 4.103499
• Molar Refractivity: 108.5825 cm^3
• Polarizability: 41.759506 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