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2-{2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-1,3-benzodiazole
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ChemBase ID:
420289
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Molecular Formular:
C16H18N4O2
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Molecular Mass:
298.33972
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Monoisotopic Mass:
298.14297584
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SMILES and InChIs
SMILES:
n1c(noc1CCc1nc2c([nH]1)cccc2)CC1OCCC1
Canonical SMILES:
C1COC(C1)Cc1noc(n1)CCc1nc2c([nH]1)cccc2
InChI:
InChI=1S/C16H18N4O2/c1-2-6-13-12(5-1)17-14(18-13)7-8-16-19-15(20-22-16)10-11-4-3-9-21-11/h1-2,5-6,11H,3-4,7-10H2,(H,17,18)
InChIKey:
XUIKTYLXZPCKKW-UHFFFAOYSA-N
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Cite this record
CBID:420289 http://www.chembase.cn/molecule-420289.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-1,3-benzodiazole
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IUPAC Traditional name
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2-{2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-1,3-benzodiazole
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Synonyms
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2-{2-[3-(tetrahydro-2-furanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-benzimidazole
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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)
Acid pKa
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12.466125
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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1.7636515
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LogD (pH = 7.4)
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2.3802915
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Log P
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2.4004018
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Molar Refractivity
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81.762 cm3
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Polarizability
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31.962502 Å3
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Polar Surface Area
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76.83 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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1.14
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LOG S
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-2.35
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Polar Surface Area
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76.83 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent