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(4E)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide
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ChemBase ID:
224575
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Molecular Formular:
C22H25N3O5S
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Molecular Mass:
443.516
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Monoisotopic Mass:
443.15149192
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SMILES and InChIs
SMILES:
c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1sc(nn1)C1CC1)\C)OC)C)COC2=O
Canonical SMILES:
COc1c(C/C=C(/CCC(=O)Nc2nnc(s2)C2CC2)\C)c(O)c2c(c1C)COC2=O
InChI:
InChI=1S/C22H25N3O5S/c1-11(5-9-16(26)23-22-25-24-20(31-22)13-6-7-13)4-8-14-18(27)17-15(10-30-21(17)28)12(2)19(14)29-3/h4,13,27H,5-10H2,1-3H3,(H,23,25,26)/b11-4+
InChIKey:
UJOCDGPCTUYAFG-NYYWCZLTSA-N
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Cite this record
CBID:224575 http://www.chembase.cn/molecule-224575.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4E)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-6-(4-hydroxy-6-methoxy-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-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-6-(4-hydroxy-6-methoxy-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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9.6763735
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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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4.324027
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LogD (pH = 7.4)
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4.3217974
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Log P
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4.324056
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Molar Refractivity
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120.1551 cm3
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Polarizability
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44.07692 Å3
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Polar Surface Area
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110.64 Å2
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Rotatable Bonds
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8
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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