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

• ChemBase ID: 227182
• Molecular Formular: C23H24N2O4
• Molecular Mass: 392.44766
• Monoisotopic Mass: 392.17360726
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)NCCc1ccncc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCCc1ccncc1
• InChI: InChI=1S/C23H24N2O4/c1-15(2)14-28-18-4-5-19-16(3)20(23(27)29-21(19)12-18)13-22(26)25-11-8-17-6-9-24-10-7-17/h4-7,9-10,12H,1,8,11,13-14H2,2-3H3,(H,25,26)
• InChIKey: PRPHNJMWUABSSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283092
• PubChem CID: 71754314

CALCULATED PROPERTIES

• Acid pKa: 14.600553
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5154717
• LogD (pH = 7.4): 2.6300306
• Log P: 2.6317668
• Molar Refractivity: 110.2916 cm^3
• Polarizability: 42.60735 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