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

• ChemBase ID: 224919
• Molecular Formular: C24H25N3O5
• Molecular Mass: 435.4724
• Monoisotopic Mass: 435.17942092
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1nc3c([nH]1)cccc3)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2nc3c([nH]2)cccc3)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C24H25N3O5/c1-13(9-11-19(28)27-24-25-17-6-4-5-7-18(17)26-24)8-10-15-21(29)20-16(12-32-23(20)30)14(2)22(15)31-3/h4-8,29H,9-12H2,1-3H3,(H2,25,26,27,28)/b13-8+
• InChIKey: INJSROJHCWVBOR-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280829
• PubChem CID: 52905463

CALCULATED PROPERTIES

• Acid pKa: 9.42041
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.9318786
• LogD (pH = 7.4): 4.92846
• Log P: 4.9324074
• Molar Refractivity: 121.8945 cm^3
• Polarizability: 46.663708 Å^3
• Polar Surface Area: 113.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds