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3-{2-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

ChemBase ID: 320077
Molecular Formular: C16H19NO5S
Molecular Mass: 337.39076
Monoisotopic Mass: 337.09839371
SMILES and InChIs

SMILES:
S1(=O)(=O)C=CC(C1)CC(=O)N1CC(C1)Oc1c(OC)cccc1
Canonical SMILES:
COc1ccccc1OC1CN(C1)C(=O)CC1C=CS(=O)(=O)C1
InChI:
InChI=1S/C16H19NO5S/c1-21-14-4-2-3-5-15(14)22-13-9-17(10-13)16(18)8-12-6-7-23(19,20)11-12/h2-7,12-13H,8-11H2,1H3
InChIKey:
GVMMHNOVFMGNSA-UHFFFAOYSA-N

Cite this record

CBID:320077 http://www.chembase.cn/molecule-320077.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{2-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ6-thiophene-1,1-dione
IUPAC Traditional name
3-{2-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ6-thiophene-1,1-dione
Synonyms
1-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-3-(2-methoxyphenoxy)azetidine

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 14.78385  H Acceptors
H Donor LogD (pH = 5.5) 9.97054E-4 
LogD (pH = 7.4) 9.97151E-4  Log P 9.971703E-4 
Molar Refractivity 84.9987 cm3 Polarizability 33.8407 Å3
Polar Surface Area 72.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.23  LOG S -1.86 
Polar Surface Area 72.91 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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