(4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-N-(pyridin-2-ylmethyl)hex-4-enamide

• ChemBase ID: 224943
• Molecular Formular: C24H28N2O5
• Molecular Mass: 424.48952
• Monoisotopic Mass: 424.19982201
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)NCc1ncccc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)NCc2ccccn2)\C)c(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C24H28N2O5/c1-15(9-11-20(27)26-13-17-7-5-6-12-25-17)8-10-18-22(29-3)16(2)19-14-31-24(28)21(19)23(18)30-4/h5-8,12H,9-11,13-14H2,1-4H3,(H,26,27)/b15-8+
• InChIKey: LTINEKHRJYSSQP-OVCLIPMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-N-(pyridin-2-ylmethyl)hex-4-enamide
• IUPAC Traditional name: (4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(pyridin-2-ylmethyl)hex-4-enamide

Database IDs

• PubChem SID: 164280853
• PubChem CID: 52905496

CALCULATED PROPERTIES

• Acid pKa: 14.49741
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0105145
• LogD (pH = 7.4): 3.028266
• Log P: 3.0284975
• Molar Refractivity: 118.3681 cm^3
• Polarizability: 45.216316 Å^3
• Polar Surface Area: 86.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds