N-(2-hydroxy-2-phenylethyl)-2-[(2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 219300
• Molecular Formular: C26H23NO5
• Molecular Mass: 429.46452
• Monoisotopic Mass: 429.15762284
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)NCC(c1ccccc1)O)cc2)c1ccccc1
• Canonical SMILES: O=C(NCC(c1ccccc1)O)COc1ccc2c(c1)oc(c(c2=O)c1ccccc1)C
• InChI: InChI=1S/C26H23NO5/c1-17-25(19-10-6-3-7-11-19)26(30)21-13-12-20(14-23(21)32-17)31-16-24(29)27-15-22(28)18-8-4-2-5-9-18/h2-14,22,28H,15-16H2,1H3,(H,27,29)
• InChIKey: AUIGEIJKGQDLJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxy-2-phenylethyl)-2-[(2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: N-(2-hydroxy-2-phenylethyl)-2-[(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164275210
• PubChem CID: 16409210

CALCULATED PROPERTIES

• Acid pKa: 13.409226
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3708248
• LogD (pH = 7.4): 3.3708243
• Log P: 3.3708248
• Molar Refractivity: 121.4011 cm^3
• Polarizability: 46.56691 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds