N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-[4-(2-oxo-2H-chromen-3-yl)phenoxy]acetamide

• ChemBase ID: 221100
• Molecular Formular: C26H23NO5
• Molecular Mass: 429.46452
• Monoisotopic Mass: 429.15762284
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1ccc(OCC(=O)N[C@@H](Cc2ccccc2)CO)cc1
• Canonical SMILES: OC[C@H](Cc1ccccc1)NC(=O)COc1ccc(cc1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C26H23NO5/c28-16-21(14-18-6-2-1-3-7-18)27-25(29)17-31-22-12-10-19(11-13-22)23-15-20-8-4-5-9-24(20)32-26(23)30/h1-13,15,21,28H,14,16-17H2,(H,27,29)/t21-/m0/s1
• InChIKey: VFDRAKWXEWCQRT-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277010
• PubChem CID: 42507225

CALCULATED PROPERTIES

• Acid pKa: 13.1971245
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5712922
• LogD (pH = 7.4): 3.5712917
• Log P: 3.5712924
• Molar Refractivity: 120.5975 cm^3
• Polarizability: 46.65984 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds