N-[2-(1H-imidazol-4-yl)ethyl]-2-[4-(8-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetamide

• ChemBase ID: 220688
• Molecular Formular: C23H21N3O5
• Molecular Mass: 419.42994
• Monoisotopic Mass: 419.14812079
• SMILES: c1(=O)c(cc2c(o1)c(OC)ccc2)c1ccc(OCC(=O)NCCc2nc[nH]c2)cc1
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1ccc(cc1)OCC(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C23H21N3O5/c1-29-20-4-2-3-16-11-19(23(28)31-22(16)20)15-5-7-18(8-6-15)30-13-21(27)25-10-9-17-12-24-14-26-17/h2-8,11-12,14H,9-10,13H2,1H3,(H,24,26)(H,25,27)
• InChIKey: XEFBQOKNJSOJHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-2-[4-(8-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-2-[4-(8-methoxy-2-oxochromen-3-yl)phenoxy]acetamide

Database IDs

• PubChem SID: 164276598
• PubChem CID: 42506708

CALCULATED PROPERTIES

• Acid pKa: 13.08638
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1662095
• LogD (pH = 7.4): 1.9032825
• Log P: 1.9553094
• Molar Refractivity: 113.4752 cm^3
• Polarizability: 43.552628 Å^3
• Polar Surface Area: 102.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds