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

• ChemBase ID: 219699
• Molecular Formular: C27H25NO6
• Molecular Mass: 459.4905
• Monoisotopic Mass: 459.16818753
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)N[C@@H](Cc1ccccc1)CO)cc2)c1ccc(cc1)OC
• Canonical SMILES: OC[C@H](Cc1ccccc1)NC(=O)COc1ccc2c(c1)occ(c2=O)c1ccc(cc1)OC
• InChI: InChI=1S/C27H25NO6/c1-32-21-9-7-19(8-10-21)24-16-34-25-14-22(11-12-23(25)27(24)31)33-17-26(30)28-20(15-29)13-18-5-3-2-4-6-18/h2-12,14,16,20,29H,13,15,17H2,1H3,(H,28,30)/t20-/m0/s1
• InChIKey: OZSMBUZKVRJVCE-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275609
• PubChem CID: 16409590

CALCULATED PROPERTIES

• Acid pKa: 13.019531
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.299742
• LogD (pH = 7.4): 3.299741
• Log P: 3.299742
• Molar Refractivity: 126.8002 cm^3
• Polarizability: 49.09271 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds