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ethyl 2-[(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamido]-4-methyl-1,3-thiazole-5-carboxylate
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ChemBase ID:
224587
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Molecular Formular:
C24H28N2O7S
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Molecular Mass:
488.55332
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Monoisotopic Mass:
488.16172225
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SMILES and InChIs
SMILES:
c1(sc(nc1C)NC(=O)CC/C(=C/Cc1c(c2c(c(c1OC)C)COC2=O)O)/C)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1sc(nc1C)NC(=O)CC/C(=C/Cc1c(OC)c(C)c2c(c1O)C(=O)OC2)/C
InChI:
InChI=1S/C24H28N2O7S/c1-6-32-23(30)21-14(4)25-24(34-21)26-17(27)10-8-12(2)7-9-15-19(28)18-16(11-33-22(18)29)13(3)20(15)31-5/h7,28H,6,8-11H2,1-5H3,(H,25,26,27)/b12-7+
InChIKey:
DHRYLHDXBONRQV-KPKJPENVSA-N
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Cite this record
CBID:224587 http://www.chembase.cn/molecule-224587.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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ethyl 2-[(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamido]-4-methyl-1,3-thiazole-5-carboxylate
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IUPAC Traditional name
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ethyl 2-[(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamido]-4-methyl-1,3-thiazole-5-carboxylate
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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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9.702174
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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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4.92901
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LogD (pH = 7.4)
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4.9269037
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Log P
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4.9290366
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Molar Refractivity
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129.3419 cm3
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Polarizability
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48.293037 Å3
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Polar Surface Area
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124.05 Å2
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Rotatable Bonds
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10
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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