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

• ChemBase ID: 220038
• Molecular Formular: C22H19N3O4
• Molecular Mass: 389.40396
• Monoisotopic Mass: 389.1375561
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)NCCc1nc[nH]c1)cc2)c1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)occ(c2=O)c1ccccc1)NCCc1c[nH]cn1
• InChI: InChI=1S/C22H19N3O4/c26-21(24-9-8-16-11-23-14-25-16)13-28-17-6-7-18-20(10-17)29-12-19(22(18)27)15-4-2-1-3-5-15/h1-7,10-12,14H,8-9,13H2,(H,23,25)(H,24,26)
• InChIKey: QKGKWFFVYJVXRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275948
• PubChem CID: 17571896

CALCULATED PROPERTIES

• Acid pKa: 13.07756
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2100016
• LogD (pH = 7.4): 1.9470747
• Log P: 1.9991015
• Molar Refractivity: 106.7515 cm^3
• Polarizability: 40.9333 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