N-(2-hydroxy-2-phenylethyl)-2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 217830
• Molecular Formular: C25H21NO6
• Molecular Mass: 431.43734
• Monoisotopic Mass: 431.1368874
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)NCC(c1ccccc1)O)c1ccccc1
• Canonical SMILES: O=C(NCC(c1ccccc1)O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C25H21NO6/c27-19-11-18(31-15-24(30)26-14-21(29)16-7-3-1-4-8-16)12-23-25(19)20(28)13-22(32-23)17-9-5-2-6-10-17/h1-13,21,27,29H,14-15H2,(H,26,30)
• InChIKey: TWJCEQMDLULDSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxy-2-phenylethyl)-2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: N-(2-hydroxy-2-phenylethyl)-2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164273740
• PubChem CID: 16407822

CALCULATED PROPERTIES

• Acid pKa: 8.548714
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.1446185
• LogD (pH = 7.4): 3.115461
• Log P: 3.1450036
• Molar Refractivity: 118.7939 cm^3
• Polarizability: 45.341236 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds