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3-{2-[5-(2-ethyl-4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethoxy}-4-methyl-1,2,5-oxadiazole

ChemBase ID: 320986
Molecular Formular: C20H22N6O2
Molecular Mass: 378.42768
Monoisotopic Mass: 378.18042397
SMILES and InChIs

SMILES:
c1(c2c(ncn2CCOc2nonc2C)c2ccccc2)c(nc([nH]1)CC)C
Canonical SMILES:
CCc1nc(c([nH]1)c1n(CCOc2nonc2C)cnc1c1ccccc1)C
InChI:
InChI=1S/C20H22N6O2/c1-4-16-22-13(2)17(23-16)19-18(15-8-6-5-7-9-15)21-12-26(19)10-11-27-20-14(3)24-28-25-20/h5-9,12H,4,10-11H2,1-3H3,(H,22,23)
InChIKey:
AKCIEYOLISVRNY-UHFFFAOYSA-N

Cite this record

CBID:320986 http://www.chembase.cn/molecule-320986.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{2-[5-(2-ethyl-4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethoxy}-4-methyl-1,2,5-oxadiazole
IUPAC Traditional name
3-{2-[5-(2-ethyl-5-methyl-3H-imidazol-4-yl)-4-phenylimidazol-1-yl]ethoxy}-4-methyl-1,2,5-oxadiazole
Synonyms
2-ethyl-5-methyl-3'-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-5'-phenyl-3H,3'H-4,4'-biimidazole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.37618  H Acceptors
H Donor LogD (pH = 5.5) 1.4403156 
LogD (pH = 7.4) 2.353257  Log P 2.3939784 
Molar Refractivity 106.0066 cm3 Polarizability 41.96073 Å3
Polar Surface Area 94.65 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.67  LOG S -5.09 
Polar Surface Area 94.65 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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