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

• ChemBase ID: 213590
• Molecular Formular: C24H23N3O4
• Molecular Mass: 417.45712
• Monoisotopic Mass: 417.16885623
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)OCC(=O)NCCCn1cncc1
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)cc2c1ccccc1)NCCCn1cncc1
• InChI: InChI=1S/C24H23N3O4/c1-17-21(30-15-22(28)26-10-5-12-27-13-11-25-16-27)9-8-19-20(14-23(29)31-24(17)19)18-6-3-2-4-7-18/h2-4,6-9,11,13-14,16H,5,10,12,15H2,1H3,(H,26,28)
• InChIKey: IOOIHYRMYBZGGK-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]acetamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-2-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164269500
• PubChem CID: 4868525

CALCULATED PROPERTIES

• Acid pKa: 14.599672
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9010756
• LogD (pH = 7.4): 2.3652463
• Log P: 2.4339118
• Molar Refractivity: 126.2151 cm^3
• Polarizability: 44.552696 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