2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)acetamide

• ChemBase ID: 226136
• Molecular Formular: C22H22N4O5
• Molecular Mass: 422.43388
• Monoisotopic Mass: 422.15901982
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCCc1n2c(nn1)cccc2
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NCCc1nnc2n1cccc2
• InChI: InChI=1S/C22H22N4O5/c1-13-14-7-8-16(29-2)21(30-3)20(14)31-22(28)15(13)12-19(27)23-10-9-18-25-24-17-6-4-5-11-26(17)18/h4-8,11H,9-10,12H2,1-3H3,(H,23,27)
• InChIKey: YOIAPCXNUSNYAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)acetamide
• IUPAC Traditional name: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)acetamide

Database IDs

• PubChem SID: 164282046
• PubChem CID: 71692109

CALCULATED PROPERTIES

• Acid pKa: 14.557286
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.56431746
• LogD (pH = 7.4): 0.5645241
• Log P: 0.5645268
• Molar Refractivity: 114.833 cm^3
• Polarizability: 42.87346 Å^3
• Polar Surface Area: 104.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds