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

• ChemBase ID: 216744
• Molecular Formular: C23H24N2O4
• Molecular Mass: 392.44766
• Monoisotopic Mass: 392.17360726
• SMILES: c1(c(c(=O)oc2c1c(OCC(=C)C)cc(c2)C)CC(=O)NCc1cnccc1)C
• Canonical SMILES: CC(=C)COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)NCc1cccnc1
• InChI: InChI=1S/C23H24N2O4/c1-14(2)13-28-19-8-15(3)9-20-22(19)16(4)18(23(27)29-20)10-21(26)25-12-17-6-5-7-24-11-17/h5-9,11H,1,10,12-13H2,2-4H3,(H,25,26)
• InChIKey: PKWNSJBIIYVAGS-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-ylmethyl)acetamide
• IUPAC Traditional name: 2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(pyridin-3-ylmethyl)acetamide

Database IDs

• PubChem SID: 164272654
• PubChem CID: 8016319

CALCULATED PROPERTIES

• Acid pKa: 14.503912
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.783988
• LogD (pH = 7.4): 2.855513
• Log P: 2.8565269
• Molar Refractivity: 110.5778 cm^3
• Polarizability: 42.53097 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds