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(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-N-[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]hex-4-enamide
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ChemBase ID:
224879
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Molecular Formular:
C26H28N4O5
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Molecular Mass:
476.52432
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Monoisotopic Mass:
476.20597002
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SMILES and InChIs
SMILES:
c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1ccc(Cn3ncnc3)cc1)\C)OC)C)COC2=O
Canonical SMILES:
COc1c(C/C=C(/CCC(=O)Nc2ccc(cc2)Cn2cncn2)\C)c(O)c2c(c1C)COC2=O
InChI:
InChI=1S/C26H28N4O5/c1-16(4-10-20-24(32)23-21(13-35-26(23)33)17(2)25(20)34-3)5-11-22(31)29-19-8-6-18(7-9-19)12-30-15-27-14-28-30/h4,6-9,14-15,32H,5,10-13H2,1-3H3,(H,29,31)/b16-4+
InChIKey:
AJBXCRYSGCLOMP-AYSLTRBKSA-N
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Cite this record
CBID:224879 http://www.chembase.cn/molecule-224879.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-N-[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]hex-4-enamide
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IUPAC Traditional name
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(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]hex-4-enamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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9.7587595
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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4.4274664
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LogD (pH = 7.4)
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4.4258285
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Log P
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4.427713
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Molar Refractivity
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146.2008 cm3
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Polarizability
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49.646477 Å3
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Polar Surface Area
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115.57 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent