N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 217867
• Molecular Formular: C26H23NO6
• Molecular Mass: 445.46392
• Monoisotopic Mass: 445.15253746
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)N[C@H](Cc1ccccc1)CO)c1ccccc1
• Canonical SMILES: OC[C@@H](Cc1ccccc1)NC(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C26H23NO6/c28-15-19(11-17-7-3-1-4-8-17)27-25(31)16-32-20-12-21(29)26-22(30)14-23(33-24(26)13-20)18-9-5-2-6-10-18/h1-10,12-14,19,28-29H,11,15-16H2,(H,27,31)/t19-/m1/s1
• InChIKey: XAQUBGPIXPDMML-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164273777
• PubChem CID: 16407858

CALCULATED PROPERTIES

• Acid pKa: 8.5487
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.4332798
• LogD (pH = 7.4): 3.4041214
• Log P: 3.4336646
• Molar Refractivity: 123.5489 cm^3
• Polarizability: 47.184357 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds