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

• ChemBase ID: 211985
• Molecular Formular: C24H23N3O4
• Molecular Mass: 417.45712
• Monoisotopic Mass: 417.16885623
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)NCCCn1cncc1)C)cc2)c1ccccc1
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)C)NCCCn1cncc1
• InChI: InChI=1S/C24H23N3O4/c1-17(24(29)26-10-5-12-27-13-11-25-16-27)30-19-8-9-20-21(18-6-3-2-4-7-18)15-23(28)31-22(20)14-19/h2-4,6-9,11,13-17H,5,10,12H2,1H3,(H,26,29)
• InChIKey: KWSBBEWXGYPTOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267895
• PubChem CID: 4839553

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.4205892
• Log P: 2.4892545
• Molar Refractivity: 125.6678 cm^3
• Polarizability: 44.626873 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.517908
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9564184

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds