2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-(5-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}pentyl)acetamide

• ChemBase ID: 226139
• Molecular Formular: C23H24N4O4
• Molecular Mass: 420.46106
• Monoisotopic Mass: 420.17975527
• SMILES: n12c(nnc1CCCCCNC(=O)COc1cc3oc(=O)cc(c3cc1)C)cccc2
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2C)NCCCCCc1nnc2n1cccc2
• InChI: InChI=1S/C23H24N4O4/c1-16-13-23(29)31-19-14-17(9-10-18(16)19)30-15-22(28)24-11-5-2-3-7-20-25-26-21-8-4-6-12-27(20)21/h4,6,8-10,12-14H,2-3,5,7,11,15H2,1H3,(H,24,28)
• InChIKey: TWJYCBFJCQDVPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-(5-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}pentyl)acetamide
• IUPAC Traditional name: 2-[(4-methyl-2-oxochromen-7-yl)oxy]-N-(5-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}pentyl)acetamide

Database IDs

• PubChem SID: 164282049
• PubChem CID: 71692112

CALCULATED PROPERTIES

• Acid pKa: 14.695863
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8568413
• LogD (pH = 7.4): 1.8580866
• Log P: 1.8581026
• Molar Refractivity: 117.7879 cm^3
• Polarizability: 43.926464 Å^3
• Polar Surface Area: 94.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds