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

• ChemBase ID: 219039
• Molecular Formular: C21H21NO7
• Molecular Mass: 399.39394
• Monoisotopic Mass: 399.13180202
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)NCC(O)COC)c1ccccc1
• Canonical SMILES: COCC(CNC(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)O
• InChI: InChI=1S/C21H21NO7/c1-27-11-14(23)10-22-20(26)12-28-15-7-16(24)21-17(25)9-18(29-19(21)8-15)13-5-3-2-4-6-13/h2-9,14,23-24H,10-12H2,1H3,(H,22,26)
• InChIKey: ROCDEAIIIRALNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274949
• PubChem CID: 16408966

CALCULATED PROPERTIES

• Acid pKa: 8.548714
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.3731699
• LogD (pH = 7.4): 1.3440124
• Log P: 1.3735548
• Molar Refractivity: 105.2248 cm^3
• Polarizability: 40.17878 Å^3
• Polar Surface Area: 114.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds