3-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(pyridin-2-ylmethyl)propanamide

• ChemBase ID: 221115
• Molecular Formular: C24H26N2O4
• Molecular Mass: 406.47424
• Monoisotopic Mass: 406.18925732
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)CCC(=O)NCc1ncccc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)NCc1ccccn1
• InChI: InChI=1S/C24H26N2O4/c1-15(2)14-29-21-10-8-19-16(3)20(24(28)30-23(19)17(21)4)9-11-22(27)26-13-18-7-5-6-12-25-18/h5-8,10,12H,1,9,11,13-14H2,2-4H3,(H,26,27)
• InChIKey: IRJYPWFRZKVSBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(pyridin-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(pyridin-2-ylmethyl)propanamide

Database IDs

• PubChem SID: 164277025
• PubChem CID: 42507240

CALCULATED PROPERTIES

• Acid pKa: 14.850211
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3645847
• LogD (pH = 7.4): 3.3823361
• Log P: 3.3825676
• Molar Refractivity: 114.6566 cm^3
• Polarizability: 44.372707 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds