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5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-({3-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)pyrrolidin-2-one
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ChemBase ID:
321294
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Molecular Formular:
C21H23ClN4O3S
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Molecular Mass:
446.95032
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Monoisotopic Mass:
446.1179393
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SMILES and InChIs
SMILES:
c12n(cc(n1)CN1C(=O)CCC1CCNCc1c(cc3c(c1)OCO3)Cl)c(cs2)C
Canonical SMILES:
O=C1CCC(N1Cc1cn2c(n1)scc2C)CCNCc1cc2OCOc2cc1Cl
InChI:
InChI=1S/C21H23ClN4O3S/c1-13-11-30-21-24-15(9-25(13)21)10-26-16(2-3-20(26)27)4-5-23-8-14-6-18-19(7-17(14)22)29-12-28-18/h6-7,9,11,16,23H,2-5,8,10,12H2,1H3
InChIKey:
SMFZLLIWXTXRPA-UHFFFAOYSA-N
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Cite this record
CBID:321294 http://www.chembase.cn/molecule-321294.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-({3-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)pyrrolidin-2-one
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IUPAC Traditional name
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5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-({3-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)pyrrolidin-2-one
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Synonyms
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5-(2-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-[(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-pyrrolidinone
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-0.77646905
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LogD (pH = 7.4)
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0.83591986
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Log P
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2.1766527
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Molar Refractivity
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126.2934 cm3
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Polarizability
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44.46575 Å3
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Polar Surface Area
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68.1 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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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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Log P
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2.75
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LOG S
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-3.27
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Polar Surface Area
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68.1 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent