-
3-{[2-(3-acetyl-2,4,6-trimethylphenyl)-1H-imidazol-1-yl]methyl}-1λ6-thiolane-1,1-dione
-
ChemBase ID:
360343
-
Molecular Formular:
C19H24N2O3S
-
Molecular Mass:
360.47046
-
Monoisotopic Mass:
360.15076364
-
SMILES and InChIs
SMILES:
c1(n(CC2CS(=O)(=O)CC2)ccn1)c1c(c(c(cc1C)C)C(=O)C)C
Canonical SMILES:
Cc1cc(C)c(c(c1c1nccn1CC1CCS(=O)(=O)C1)C)C(=O)C
InChI:
InChI=1S/C19H24N2O3S/c1-12-9-13(2)18(14(3)17(12)15(4)22)19-20-6-7-21(19)10-16-5-8-25(23,24)11-16/h6-7,9,16H,5,8,10-11H2,1-4H3
InChIKey:
SZRMFGPCUGFIAA-UHFFFAOYSA-N
-
Cite this record
CBID:360343 http://www.chembase.cn/molecule-360343.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
3-{[2-(3-acetyl-2,4,6-trimethylphenyl)-1H-imidazol-1-yl]methyl}-1λ6-thiolane-1,1-dione
|
|
|
IUPAC Traditional name
|
3-{[2-(3-acetyl-2,4,6-trimethylphenyl)imidazol-1-yl]methyl}-1λ6-thiolane-1,1-dione
|
|
|
Synonyms
|
1-(3-{1-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-1H-imidazol-2-yl}-2,4,6-trimethylphenyl)ethanone
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
16.338028
|
H Acceptors
|
4
|
H Donor
|
0
|
LogD (pH = 5.5)
|
1.4864397
|
LogD (pH = 7.4)
|
2.0758288
|
Log P
|
2.0987659
|
Molar Refractivity
|
110.4857 cm3
|
Polarizability
|
39.085995 Å3
|
Polar Surface Area
|
69.03 Å2
|
Rotatable Bonds
|
3
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
4
|
H Donor
|
0
|
Log P
|
1.63
|
LOG S
|
-3.22
|
Polar Surface Area
|
69.03 Å2
|
Rotatable Bonds
|
4
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent