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1-(2,3-dimethylphenyl)-4-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

ChemBase ID: 340029
Molecular Formular: C22H26N4O2
Molecular Mass: 378.46744
Monoisotopic Mass: 378.20557609
SMILES and InChIs

SMILES:
n1c(noc1CN1CCN(c2c(c(ccc2)C)C)CC1)c1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)c1noc(n1)CN1CCN(CC1)c1cccc(c1C)C
InChI:
InChI=1S/C22H26N4O2/c1-16-5-4-6-20(17(16)2)26-13-11-25(12-14-26)15-21-23-22(24-28-21)18-7-9-19(27-3)10-8-18/h4-10H,11-15H2,1-3H3
InChIKey:
VFRAFDFQLDPQQS-UHFFFAOYSA-N

Cite this record

CBID:340029 http://www.chembase.cn/molecule-340029.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,3-dimethylphenyl)-4-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
IUPAC Traditional name
1-(2,3-dimethylphenyl)-4-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
Synonyms
1-(2,3-dimethylphenyl)-4-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 3.8101783  LogD (pH = 7.4) 4.819976 
Log P 4.8744783  Molar Refractivity 123.0491 cm3
Polarizability 42.499516 Å3 Polar Surface Area 54.63 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.75  LOG S -3.88 
Polar Surface Area 54.63 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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