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

• ChemBase ID: 211208
• Molecular Formular: C24H23N3O5
• Molecular Mass: 433.45652
• Monoisotopic Mass: 433.16377085
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCCCn1cncc1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)NCCCn1cncc1
• InChI: InChI=1S/C24H23N3O5/c1-30-18-5-3-17(4-6-18)21-14-24(29)32-22-13-19(7-8-20(21)22)31-15-23(28)26-9-2-11-27-12-10-25-16-27/h3-8,10,12-14,16H,2,9,11,15H2,1H3,(H,26,28)
• InChIKey: OAIUGWIDKWVXDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267118
• PubChem CID: 4837834

CALCULATED PROPERTIES

• Acid pKa: 14.495486
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.229983
• LogD (pH = 7.4): 1.6941537
• Log P: 1.762819
• Molar Refractivity: 127.6371 cm^3
• Polarizability: 45.31581 Å^3
• Polar Surface Area: 91.68 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds