(4E)-N-(1H-1,3-benzodiazol-2-yl)-6-(4,6-dimethoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide

• ChemBase ID: 224931
• Molecular Formular: C25H27N3O5
• Molecular Mass: 449.49898
• Monoisotopic Mass: 449.19507098
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)Nc1nc3c([nH]1)cccc3)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2[nH]c3c(n2)cccc3)\C)c(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C25H27N3O5/c1-14(10-12-20(29)28-25-26-18-7-5-6-8-19(18)27-25)9-11-16-22(31-3)15(2)17-13-33-24(30)21(17)23(16)32-4/h5-9H,10-13H2,1-4H3,(H2,26,27,28,29)/b14-9+
• InChIKey: BEPPIIYURYVUKX-NTEUORMPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280841
• PubChem CID: 52905484

CALCULATED PROPERTIES

• Acid pKa: 9.687063
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.4277964
• LogD (pH = 7.4): 4.4262357
• Log P: 4.428302
• Molar Refractivity: 126.3768 cm^3
• Polarizability: 48.575214 Å^3
• Polar Surface Area: 102.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds