2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(pyridin-4-ylformamido)ethyl]acetamide

• ChemBase ID: 219076
• Molecular Formular: C22H23N3O6
• Molecular Mass: 425.43452
• Monoisotopic Mass: 425.15868547
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCCNC(=O)c1ccncc1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NCCNC(=O)c1ccncc1
• InChI: InChI=1S/C22H23N3O6/c1-13-15-4-5-17(29-2)20(30-3)19(15)31-22(28)16(13)12-18(26)24-10-11-25-21(27)14-6-8-23-9-7-14/h4-9H,10-12H2,1-3H3,(H,24,26)(H,25,27)
• InChIKey: SUMIDVKOAJXHHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274986
• PubChem CID: 16408996

CALCULATED PROPERTIES

• Acid pKa: 13.981512
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.35923648
• LogD (pH = 7.4): 0.3623474
• Log P: 0.36238733
• Molar Refractivity: 112.0066 cm^3
• Polarizability: 42.750698 Å^3
• Polar Surface Area: 115.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds