3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}propanamide

• ChemBase ID: 227577
• Molecular Formular: C21H20N4O4
• Molecular Mass: 392.4079
• Monoisotopic Mass: 392.14845514
• SMILES: n12c(nnc1cccc2)CNC(=O)CCc1cc2c(oc(=O)cc2C)cc1OC
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)NCc1nnc2n1cccc2)C
• InChI: InChI=1S/C21H20N4O4/c1-13-9-21(27)29-17-11-16(28-2)14(10-15(13)17)6-7-20(26)22-12-19-24-23-18-5-3-4-8-25(18)19/h3-5,8-11H,6-7,12H2,1-2H3,(H,22,26)
• InChIKey: HJGADXBGZLJNQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}propanamide
• IUPAC Traditional name: 3-(7-methoxy-4-methyl-2-oxochromen-6-yl)-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}propanamide

Database IDs

• PubChem SID: 164283487
• PubChem CID: 71754705

CALCULATED PROPERTIES

• Acid pKa: 12.974042
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0475098
• LogD (pH = 7.4): 1.0476224
• Log P: 1.0476248
• Molar Refractivity: 108.9555 cm^3
• Polarizability: 40.32813 Å^3
• Polar Surface Area: 94.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds