N-[2-(1H-imidazol-4-yl)ethyl]-2-{[3-(2-methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetamide

• ChemBase ID: 219834
• Molecular Formular: C24H23N3O6
• Molecular Mass: 449.45592
• Monoisotopic Mass: 449.15868547
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)NCCc1nc[nH]c1)cc2)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1c(C)oc2c(c1=O)ccc(c2)OCC(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C24H23N3O6/c1-15-24(33-20-6-4-3-5-19(20)30-2)23(29)18-8-7-17(11-21(18)32-15)31-13-22(28)26-10-9-16-12-25-14-27-16/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,25,27)(H,26,28)
• InChIKey: ORHZQZKDTDOKTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-2-{[3-(2-methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-2-{[3-(2-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxy}acetamide

Database IDs

• PubChem SID: 164275744
• PubChem CID: 17571719

CALCULATED PROPERTIES

• Acid pKa: 13.078303
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.1433434
• LogD (pH = 7.4): 1.8804165
• Log P: 1.9324434
• Molar Refractivity: 120.809 cm^3
• Polarizability: 45.9343 Å^3
• Polar Surface Area: 111.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds