2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-(2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)acetamide

• ChemBase ID: 226373
• Molecular Formular: C20H18N4O4
• Molecular Mass: 378.38132
• Monoisotopic Mass: 378.13280508
• SMILES: n12c(nnc1CCNC(=O)COc1cc3oc(=O)cc(c3cc1)C)cccc2
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2C)NCCc1nnc2n1cccc2
• InChI: InChI=1S/C20H18N4O4/c1-13-10-20(26)28-16-11-14(5-6-15(13)16)27-12-19(25)21-8-7-18-23-22-17-4-2-3-9-24(17)18/h2-6,9-11H,7-8,12H2,1H3,(H,21,25)
• InChIKey: JOUMIRKTEIEFNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-(2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)acetamide
• IUPAC Traditional name: 2-[(4-methyl-2-oxochromen-7-yl)oxy]-N-(2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)acetamide

Database IDs

• PubChem SID: 164282283
• PubChem CID: 71692314

CALCULATED PROPERTIES

• Acid pKa: 14.5386715
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.68009466
• LogD (pH = 7.4): 0.6803013
• Log P: 0.680304
• Molar Refractivity: 103.8309 cm^3
• Polarizability: 38.496185 Å^3
• Polar Surface Area: 94.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds