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

• ChemBase ID: 220514
• Molecular Formular: C22H19N3O4
• Molecular Mass: 389.40396
• Monoisotopic Mass: 389.1375561
• SMILES: c1(=O)c(cc2c(o1)cc(OCC(=O)NCCc1nc[nH]c1)cc2)c1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c(c2)c1ccccc1)NCCc1c[nH]cn1
• InChI: InChI=1S/C22H19N3O4/c26-21(24-9-8-17-12-23-14-25-17)13-28-18-7-6-16-10-19(15-4-2-1-3-5-15)22(27)29-20(16)11-18/h1-7,10-12,14H,8-9,13H2,(H,23,25)(H,24,26)
• InChIKey: CBKZJHVWCONFDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276424
• PubChem CID: 17572315

CALCULATED PROPERTIES

• Acid pKa: 13.082002
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3238807
• LogD (pH = 7.4): 2.0609536
• Log P: 2.1129806
• Molar Refractivity: 107.012 cm^3
• Polarizability: 41.02055 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