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

• ChemBase ID: 218224
• Molecular Formular: C22H19N3O4
• Molecular Mass: 389.40396
• Monoisotopic Mass: 389.1375561
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCCc1nc[nH]c1)cc2)c1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2c1ccccc1)NCCc1c[nH]cn1
• InChI: InChI=1S/C22H19N3O4/c26-21(24-9-8-16-12-23-14-25-16)13-28-17-6-7-18-19(15-4-2-1-3-5-15)11-22(27)29-20(18)10-17/h1-7,10-12,14H,8-9,13H2,(H,23,25)(H,24,26)
• InChIKey: GVERLFBEFPSFSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274134
• PubChem CID: 16408199

CALCULATED PROPERTIES

• Acid pKa: 13.081409
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0889915
• LogD (pH = 7.4): 1.8260645
• Log P: 1.8780915
• Molar Refractivity: 116.1126 cm^3
• Polarizability: 40.947994 Å^3
• Polar Surface Area: 93.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds