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

• ChemBase ID: 226199
• Molecular Formular: C21H20N4O5
• Molecular Mass: 408.4073
• Monoisotopic Mass: 408.14336976
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCc1n2c(nn1)cccc2
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NCc1nnc2n1cccc2
• InChI: InChI=1S/C21H20N4O5/c1-12-13-7-8-15(28-2)20(29-3)19(13)30-21(27)14(12)10-18(26)22-11-17-24-23-16-6-4-5-9-25(16)17/h4-9H,10-11H2,1-3H3,(H,22,26)
• InChIKey: FGJTUUDGEPEVSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282109
• PubChem CID: 71692166

CALCULATED PROPERTIES

• Acid pKa: 12.609859
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.327399
• LogD (pH = 7.4): 0.32751024
• Log P: 0.32751405
• Molar Refractivity: 110.1336 cm^3
• Polarizability: 41.039314 Å^3
• Polar Surface Area: 104.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds