N-[(1S)-2-hydroxy-1-phenylethyl]-2-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetamide

• ChemBase ID: 219574
• Molecular Formular: C26H23NO6
• Molecular Mass: 445.46392
• Monoisotopic Mass: 445.15253746
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)N[C@@H](c1ccccc1)CO)cc2)c1ccc(cc1)OC
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)COc1ccc2c(c1)occ(c2=O)c1ccc(cc1)OC
• InChI: InChI=1S/C26H23NO6/c1-31-19-9-7-17(8-10-19)22-15-33-24-13-20(11-12-21(24)26(22)30)32-16-25(29)27-23(14-28)18-5-3-2-4-6-18/h2-13,15,23,28H,14,16H2,1H3,(H,27,29)/t23-/m1/s1
• InChIKey: PBMMRATYJWUDEE-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S)-2-hydroxy-1-phenylethyl]-2-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetamide
• IUPAC Traditional name: N-[(1S)-2-hydroxy-1-phenylethyl]-2-{[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}acetamide

Database IDs

• PubChem SID: 164275484
• PubChem CID: 16409474

CALCULATED PROPERTIES

• Acid pKa: 12.197194
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.0110807
• LogD (pH = 7.4): 3.0110745
• Log P: 3.0110807
• Molar Refractivity: 122.0452 cm^3
• Polarizability: 47.250416 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds