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

• ChemBase ID: 195313
• Molecular Formular: C25H19NO5
• Molecular Mass: 413.42206
• Monoisotopic Mass: 413.12632271
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)Nc1ccc(C(=O)C)cc1)cc2)c1ccccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)C)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C25H19NO5/c1-16(27)17-7-9-19(10-8-17)26-24(28)15-30-20-11-12-21-22(18-5-3-2-4-6-18)14-25(29)31-23(21)13-20/h2-14H,15H2,1H3,(H,26,28)
• InChIKey: PQVIPJSHSHJINY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251223
• PubChem CID: 1748696

CALCULATED PROPERTIES

• Acid pKa: 12.348216
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5288196
• LogD (pH = 7.4): 3.528815
• Log P: 3.5288196
• Molar Refractivity: 126.3292 cm^3
• Polarizability: 44.166 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds