2-{[3-(3,4-dimethoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}-N-(1H-imidazol-2-yl)acetamide

• ChemBase ID: 225777
• Molecular Formular: C22H19N3O6
• Molecular Mass: 421.40276
• Monoisotopic Mass: 421.12738534
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OCC(=O)Nc1ncc[nH]1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1cc2ccc(cc2oc1=O)OCC(=O)Nc1ncc[nH]1
• InChI: InChI=1S/C22H19N3O6/c1-28-17-6-4-13(10-19(17)29-2)16-9-14-3-5-15(11-18(14)31-21(16)27)30-12-20(26)25-22-23-7-8-24-22/h3-11H,12H2,1-2H3,(H2,23,24,25,26)
• InChIKey: YVESITLOQJWVRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(3,4-dimethoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}-N-(1H-imidazol-2-yl)acetamide
• IUPAC Traditional name: 2-{[3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl]oxy}-N-(1H-imidazol-2-yl)acetamide

Database IDs

• PubChem SID: 164281687
• PubChem CID: 71753549

CALCULATED PROPERTIES

• Acid pKa: 9.624866
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.450502
• LogD (pH = 7.4): 2.4539442
• Log P: 2.4564989
• Molar Refractivity: 112.1803 cm^3
• Polarizability: 42.414032 Å^3
• Polar Surface Area: 111.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds