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1-[3-(2-ethylphenoxy)azetidin-1-yl]-3-(1H-imidazol-1-yl)butan-1-one

ChemBase ID: 866118
Molecular Formular: C18H23N3O2
Molecular Mass: 313.39412
Monoisotopic Mass: 313.17902699
SMILES and InChIs

SMILES:
N1(C(=O)CC(n2cncc2)C)CC(C1)Oc1c(CC)cccc1
Canonical SMILES:
CCc1ccccc1OC1CN(C1)C(=O)CC(n1cncc1)C
InChI:
InChI=1S/C18H23N3O2/c1-3-15-6-4-5-7-17(15)23-16-11-21(12-16)18(22)10-14(2)20-9-8-19-13-20/h4-9,13-14,16H,3,10-12H2,1-2H3
InChIKey:
PXWCLMRRGIFZNA-UHFFFAOYSA-N

Cite this record

CBID:866118 http://www.chembase.cn/molecule-866118.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[3-(2-ethylphenoxy)azetidin-1-yl]-3-(1H-imidazol-1-yl)butan-1-one
IUPAC Traditional name
1-[3-(2-ethylphenoxy)azetidin-1-yl]-3-(imidazol-1-yl)butan-1-one
Synonyms
1-{3-[3-(2-ethylphenoxy)-1-azetidinyl]-1-methyl-3-oxopropyl}-1H-imidazole

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 66799613 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 Acceptors H Donor
LogD (pH = 5.5) 1.8114392  LogD (pH = 7.4) 2.2759976 
Log P 2.3407142  Molar Refractivity 88.6235 cm3
Polarizability 34.389133 Å3 Polar Surface Area 47.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.23  LOG S -3.39 
Polar Surface Area 47.36 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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