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3,8-dimethyl-3-{2-[(2-methylphenyl)amino]-1,3-thiazol-4-yl}-2,7-dioxaspiro[4.4]nonane-1,6-dione
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ChemBase ID:
200366
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Molecular Formular:
C19H20N2O4S
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Molecular Mass:
372.4381
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Monoisotopic Mass:
372.11437813
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SMILES and InChIs
SMILES:
C12(C(=O)OC(c3nc(sc3)Nc3c(C)cccc3)(C1)C)C(=O)OC(C2)C
Canonical SMILES:
CC1OC(=O)C2(C1)CC(OC2=O)(C)c1csc(n1)Nc1ccccc1C
InChI:
InChI=1S/C19H20N2O4S/c1-11-6-4-5-7-13(11)20-17-21-14(9-26-17)18(3)10-19(16(23)25-18)8-12(2)24-15(19)22/h4-7,9,12H,8,10H2,1-3H3,(H,20,21)
InChIKey:
ZCVUCXZVBWBEDO-UHFFFAOYSA-N
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Cite this record
CBID:200366 http://www.chembase.cn/molecule-200366.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3,8-dimethyl-3-{2-[(2-methylphenyl)amino]-1,3-thiazol-4-yl}-2,7-dioxaspiro[4.4]nonane-1,6-dione
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IUPAC Traditional name
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3,8-dimethyl-3-{2-[(2-methylphenyl)amino]-1,3-thiazol-4-yl}-2,7-dioxaspiro[4.4]nonane-1,6-dione
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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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13.51256
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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4.2759347
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LogD (pH = 7.4)
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4.2762337
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Log P
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4.276238
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Molar Refractivity
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95.3152 cm3
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Polarizability
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37.299957 Å3
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Polar Surface Area
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77.52 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Description
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Isomers (3:1)
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Show
data source
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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