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

• ChemBase ID: 225844
• Molecular Formular: C20H18N4O4
• Molecular Mass: 378.38132
• Monoisotopic Mass: 378.13280508
• SMILES: n12c(nnc1cccc2)CNC(=O)COc1cc2oc(=O)c(c(c2cc1)C)C
• Canonical SMILES: O=C(NCc1nnc2n1cccc2)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C20H18N4O4/c1-12-13(2)20(26)28-16-9-14(6-7-15(12)16)27-11-19(25)21-10-18-23-22-17-5-3-4-8-24(17)18/h3-9H,10-11H2,1-2H3,(H,21,25)
• InChIKey: HVBHHVKHXGPUOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281754
• PubChem CID: 71691862

CALCULATED PROPERTIES

• Acid pKa: 12.132852
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.83872664
• LogD (pH = 7.4): 0.83883315
• Log P: 0.83884174
• Molar Refractivity: 103.4886 cm^3
• Polarizability: 38.49483 Å^3
• Polar Surface Area: 94.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds