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1-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}ethan-1-one

ChemBase ID: 341105
Molecular Formular: C14H14N2O3
Molecular Mass: 258.27256
Monoisotopic Mass: 258.10044232
SMILES and InChIs

SMILES:
n1c(onc1C1COCC1)c1c(C(=O)C)cccc1
Canonical SMILES:
CC(=O)c1ccccc1c1onc(n1)C1COCC1
InChI:
InChI=1S/C14H14N2O3/c1-9(17)11-4-2-3-5-12(11)14-15-13(16-19-14)10-6-7-18-8-10/h2-5,10H,6-8H2,1H3
InChIKey:
BSDMVPSYEQEPHH-UHFFFAOYSA-N

Cite this record

CBID:341105 http://www.chembase.cn/molecule-341105.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}ethan-1-one
IUPAC Traditional name
1-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}ethanone
Synonyms
1-{2-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}ethanone

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13973525 external link Add to cart
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 Donor LogD (pH = 5.5) 1.8583434 
LogD (pH = 7.4) 1.8583435  Log P 1.8583435 
Molar Refractivity 80.7986 cm3 Polarizability 26.72137 Å3
Polar Surface Area 65.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 15.392278 
H Acceptors
H Donor Log P 0.63 
LOG S -1.62  Polar Surface Area 65.22 Å2
Rotatable Bonds H Acceptors

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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