2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]-N-(4-phenylbutan-2-yl)acetamide

• ChemBase ID: 197288
• Molecular Formular: C27H25NO4
• Molecular Mass: 427.4917
• Monoisotopic Mass: 427.17835829
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NC(CCc1ccccc1)C)cc2)c1ccccc1
• Canonical SMILES: CC(NC(=O)COc1ccc2c(c1)oc(=O)cc2c1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C27H25NO4/c1-19(12-13-20-8-4-2-5-9-20)28-26(29)18-31-22-14-15-23-24(21-10-6-3-7-11-21)17-27(30)32-25(23)16-22/h2-11,14-17,19H,12-13,18H2,1H3,(H,28,29)
• InChIKey: JKKDQHHUAFRPMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]-N-(4-phenylbutan-2-yl)acetamide
• IUPAC Traditional name: 2-[(2-oxo-4-phenylchromen-7-yl)oxy]-N-(4-phenylbutan-2-yl)acetamide

Database IDs

• PubChem SID: 164253198
• PubChem CID: 3586449

CALCULATED PROPERTIES

• Acid pKa: 14.698973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.827882
• LogD (pH = 7.4): 4.827882
• Log P: 4.827882
• Molar Refractivity: 132.7554 cm^3
• Polarizability: 47.815224 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds