N-[3-(1H-imidazol-1-yl)propyl]-2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamide

• ChemBase ID: 211129
• Molecular Formular: C25H25N3O5
• Molecular Mass: 447.4831
• Monoisotopic Mass: 447.17942092
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCC(=O)NCCCn1cncc1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OCC(=O)NCCCn1cncc1
• InChI: InChI=1S/C25H25N3O5/c1-17-22(32-15-23(29)27-10-3-12-28-13-11-26-16-28)9-8-20-21(14-24(30)33-25(17)20)18-4-6-19(31-2)7-5-18/h4-9,11,13-14,16H,3,10,12,15H2,1-2H3,(H,27,29)
• InChIKey: WAZZQDMECLXFPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-2-{[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxy}acetamide

Database IDs

• PubChem SID: 164267039
• PubChem CID: 4837635

CALCULATED PROPERTIES

• Acid pKa: 14.5918045
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7434043
• LogD (pH = 7.4): 2.207575
• Log P: 2.2762403
• Molar Refractivity: 132.6783 cm^3
• Polarizability: 47.079784 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