3-methyl-N-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]pyridin-3-yl}butanamide

• ChemBase ID: 226023
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: c12oc(=O)cc(c1ccc(c2)Oc1c(NC(=O)CC(C)C)cccn1)C
• Canonical SMILES: CC(CC(=O)Nc1cccnc1Oc1ccc2c(c1)oc(=O)cc2C)C
• InChI: InChI=1S/C20H20N2O4/c1-12(2)9-18(23)22-16-5-4-8-21-20(16)25-14-6-7-15-13(3)10-19(24)26-17(15)11-14/h4-8,10-12H,9H2,1-3H3,(H,22,23)
• InChIKey: CZNYGERMSKCADP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]pyridin-3-yl}butanamide
• IUPAC Traditional name: 3-methyl-N-{2-[(4-methyl-2-oxochromen-7-yl)oxy]pyridin-3-yl}butanamide

Database IDs

• PubChem SID: 164281933
• PubChem CID: 71692011

CALCULATED PROPERTIES

• Acid pKa: 11.451072
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6296291
• LogD (pH = 7.4): 3.6296234
• Log P: 3.6296604
• Molar Refractivity: 98.8675 cm^3
• Polarizability: 37.38196 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds