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

• ChemBase ID: 212657
• Molecular Formular: C23H21N3O4
• Molecular Mass: 403.43054
• Monoisotopic Mass: 403.15320617
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCCCn1cncc1)cc2)c1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2c1ccccc1)NCCCn1cncc1
• InChI: InChI=1S/C23H21N3O4/c27-22(25-9-4-11-26-12-10-24-16-26)15-29-18-7-8-19-20(17-5-2-1-3-6-17)14-23(28)30-21(19)13-18/h1-3,5-8,10,12-14,16H,4,9,11,15H2,(H,25,27)
• InChIKey: AMJALMUHGMYUPN-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]acetamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-2-[(2-oxo-4-phenylchromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164268567
• PubChem CID: 4965514

CALCULATED PROPERTIES

• Acid pKa: 14.503586
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3876542
• LogD (pH = 7.4): 1.851825
• Log P: 1.9204904
• Molar Refractivity: 121.1739 cm^3
• Polarizability: 42.787514 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