3-{[(6-hydroxy-2-oxo-7-phenyl-2H-chromen-4-yl)methyl](methyl)amino}propanenitrile

• ChemBase ID: 207632
• Molecular Formular: C20H18N2O3
• Molecular Mass: 334.36852
• Monoisotopic Mass: 334.13174245
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)c1ccccc1)CN(CCC#N)C
• Canonical SMILES: N#CCCN(Cc1cc(=O)oc2c1cc(O)c(c2)c1ccccc1)C
• InChI: InChI=1S/C20H18N2O3/c1-22(9-5-8-21)13-15-10-20(24)25-19-12-16(18(23)11-17(15)19)14-6-3-2-4-7-14/h2-4,6-7,10-12,23H,5,9,13H2,1H3
• InChIKey: TWBKURQSFYEYBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(6-hydroxy-2-oxo-7-phenyl-2H-chromen-4-yl)methyl](methyl)amino}propanenitrile
• IUPAC Traditional name: 3-{[(6-hydroxy-2-oxo-7-phenylchromen-4-yl)methyl](methyl)amino}propanenitrile

Database IDs

• PubChem SID: 164263542
• PubChem CID: 1780421

CALCULATED PROPERTIES

• Acid pKa: 9.07373
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.175314
• LogD (pH = 7.4): 2.608357
• Log P: 2.6273346
• Molar Refractivity: 96.2125 cm^3
• Polarizability: 37.834785 Å^3
• Polar Surface Area: 73.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds