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

• ChemBase ID: 195596
• Molecular Formular: C25H20N2O5
• Molecular Mass: 428.4367
• Monoisotopic Mass: 428.13722175
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)Nc1ccc(NC(=O)C)cc1)cc2)c1ccccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)NC(=O)C)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C25H20N2O5/c1-16(28)26-18-7-9-19(10-8-18)27-24(29)15-31-20-11-12-21-22(17-5-3-2-4-6-17)14-25(30)32-23(21)13-20/h2-14H,15H2,1H3,(H,26,28)(H,27,29)
• InChIKey: PCPOTVNJWYZOOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251506
• PubChem CID: 1798983

CALCULATED PROPERTIES

• Acid pKa: 12.61071
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2088826
• LogD (pH = 7.4): 3.20888
• Log P: 3.2088826
• Molar Refractivity: 130.7894 cm^3
• Polarizability: 45.3146 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds