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(4E)-N-(2H-1,3-benzodioxol-5-ylmethyl)-6-(4,6-dimethoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide
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ChemBase ID:
224898
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Molecular Formular:
C26H29NO7
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Molecular Mass:
467.51096
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Monoisotopic Mass:
467.19440227
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SMILES and InChIs
SMILES:
c12c(c(c(c(c1OC)C/C=C(/CCC(=O)NCc1cc3c(OCO3)cc1)\C)OC)C)COC2=O
Canonical SMILES:
COc1c(C/C=C(/CCC(=O)NCc2ccc3c(c2)OCO3)\C)c(OC)c2c(c1C)COC2=O
InChI:
InChI=1S/C26H29NO7/c1-15(6-10-22(28)27-12-17-7-9-20-21(11-17)34-14-33-20)5-8-18-24(30-3)16(2)19-13-32-26(29)23(19)25(18)31-4/h5,7,9,11H,6,8,10,12-14H2,1-4H3,(H,27,28)/b15-5+
InChIKey:
ODLUKCMJEAXMGF-PJQLUOCWSA-N
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Cite this record
CBID:224898 http://www.chembase.cn/molecule-224898.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4E)-N-(2H-1,3-benzodioxol-5-ylmethyl)-6-(4,6-dimethoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide
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IUPAC Traditional name
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(4E)-N-(2H-1,3-benzodioxol-5-ylmethyl)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-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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14.48876
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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3.787931
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LogD (pH = 7.4)
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3.7879314
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Log P
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3.7879314
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Molar Refractivity
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126.8141 cm3
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Polarizability
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48.600727 Å3
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Polar Surface Area
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92.32 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