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

• ChemBase ID: 226185
• Molecular Formular: C23H24N4O5
• Molecular Mass: 436.46046
• Monoisotopic Mass: 436.17466989
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCCCc1n2c(nn1)cccc2
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C23H24N4O5/c1-14-15-9-10-17(30-2)22(31-3)21(15)32-23(29)16(14)13-20(28)24-11-6-8-19-26-25-18-7-4-5-12-27(18)19/h4-5,7,9-10,12H,6,8,11,13H2,1-3H3,(H,24,28)
• InChIKey: DTYGWEBUXSRJFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282095
• PubChem CID: 71692152

CALCULATED PROPERTIES

• Acid pKa: 14.598967
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8529674
• LogD (pH = 7.4): 0.8531852
• Log P: 0.853188
• Molar Refractivity: 119.588 cm^3
• Polarizability: 44.70759 Å^3
• Polar Surface Area: 104.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds