3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-(pyridin-2-ylmethyl)propanamide

• ChemBase ID: 211657
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)NCc1ncccc1
• Canonical SMILES: O=C(NCc1ccccn1)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C20H20N2O4/c1-12-15-6-8-17(23)13(2)19(15)26-20(25)16(12)7-9-18(24)22-11-14-5-3-4-10-21-14/h3-6,8,10,23H,7,9,11H2,1-2H3,(H,22,24)
• InChIKey: KXGOEHFQNPJZFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-(pyridin-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-(pyridin-2-ylmethyl)propanamide

Database IDs

• PubChem SID: 164267567
• PubChem CID: 6217248

CALCULATED PROPERTIES

• Acid pKa: 8.221959
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2432613
• LogD (pH = 7.4): 2.201258
• Log P: 2.2620623
• Molar Refractivity: 96.7296 cm^3
• Polarizability: 37.18574 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds