N-[3-(1H-imidazol-1-yl)propyl]-2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanamide

• ChemBase ID: 211078
• Molecular Formular: C25H25N3O4
• Molecular Mass: 431.4837
• Monoisotopic Mass: 431.1845063
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(C(=O)NCCCn1cncc1)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1C)oc(=O)cc2c1ccccc1)C)NCCCn1cncc1
• InChI: InChI=1S/C25H25N3O4/c1-17-22(31-18(2)25(30)27-11-6-13-28-14-12-26-16-28)10-9-20-21(15-23(29)32-24(17)20)19-7-4-3-5-8-19/h3-5,7-10,12,14-16,18H,6,11,13H2,1-2H3,(H,27,30)
• InChIKey: ARKLPJSRNDBHEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-2-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy]propanamide

Database IDs

• PubChem SID: 164266988
• PubChem CID: 4837514

CALCULATED PROPERTIES

• Acid pKa: 14.609166
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4698398
• LogD (pH = 7.4): 2.9340105
• Log P: 3.002676
• Molar Refractivity: 130.709 cm^3
• Polarizability: 46.392414 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds