2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(pyridin-3-yl)acetamide

• ChemBase ID: 218860
• Molecular Formular: C22H22N2O4
• Molecular Mass: 378.42108
• Monoisotopic Mass: 378.15795719
• SMILES: c1(c(c(=O)oc2c1c(OCC(=C)C)cc(c2)C)CC(=O)Nc1cnccc1)C
• Canonical SMILES: CC(=C)COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)Nc1cccnc1
• InChI: InChI=1S/C22H22N2O4/c1-13(2)12-27-18-8-14(3)9-19-21(18)15(4)17(22(26)28-19)10-20(25)24-16-6-5-7-23-11-16/h5-9,11H,1,10,12H2,2-4H3,(H,24,25)
• InChIKey: JLUDPVBTIWALQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(pyridin-3-yl)acetamide
• IUPAC Traditional name: 2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(pyridin-3-yl)acetamide

Database IDs

• PubChem SID: 164274770
• PubChem CID: 16408804

CALCULATED PROPERTIES

• Acid pKa: 10.838844
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1210926
• LogD (pH = 7.4): 3.1490905
• Log P: 3.1496222
• Molar Refractivity: 107.5236 cm^3
• Polarizability: 40.68329 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds