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(2S)-2-{5-[(benzyloxy)methyl]-4-phenyl-1H-imidazol-1-yl}-4-(methylsulfanyl)butan-1-ol

ChemBase ID: 320758
Molecular Formular: C22H26N2O2S
Molecular Mass: 382.51904
Monoisotopic Mass: 382.17149908
SMILES and InChIs

SMILES:
c1(n(cnc1c1ccccc1)[C@@H](CCSC)CO)COCc1ccccc1
Canonical SMILES:
CSCC[C@H](n1cnc(c1COCc1ccccc1)c1ccccc1)CO
InChI:
InChI=1S/C22H26N2O2S/c1-27-13-12-20(14-25)24-17-23-22(19-10-6-3-7-11-19)21(24)16-26-15-18-8-4-2-5-9-18/h2-11,17,20,25H,12-16H2,1H3/t20-/m0/s1
InChIKey:
FTJYYNSRRKMENG-FQEVSTJZSA-N

Cite this record

CBID:320758 http://www.chembase.cn/molecule-320758.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{5-[(benzyloxy)methyl]-4-phenyl-1H-imidazol-1-yl}-4-(methylsulfanyl)butan-1-ol
IUPAC Traditional name
(2S)-2-{5-[(benzyloxy)methyl]-4-phenylimidazol-1-yl}-4-(methylsulfanyl)butan-1-ol
Synonyms
(2S)-2-{5-[(benzyloxy)methyl]-4-phenyl-1H-imidazol-1-yl}-4-(methylthio)butan-1-ol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.998864  H Acceptors
H Donor LogD (pH = 5.5) 3.837517 
LogD (pH = 7.4) 4.0069  Log P 4.00968 
Molar Refractivity 112.5307 cm3 Polarizability 44.900578 Å3
Polar Surface Area 47.28 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.85  LOG S -4.42 
Polar Surface Area 47.28 Å2 Rotatable Bonds 10 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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