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1-[(3-chlorophenyl)methyl]-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)pyrrolidin-2-one

ChemBase ID: 322932
Molecular Formular: C21H24ClFN2O2
Molecular Mass: 390.8788632
Monoisotopic Mass: 390.15103392
SMILES and InChIs

SMILES:
N1(C(=O)CCC1CCNCCOc1ccc(F)cc1)Cc1cc(Cl)ccc1
Canonical SMILES:
Fc1ccc(cc1)OCCNCCC1CCC(=O)N1Cc1cccc(c1)Cl
InChI:
InChI=1S/C21H24ClFN2O2/c22-17-3-1-2-16(14-17)15-25-19(6-9-21(25)26)10-11-24-12-13-27-20-7-4-18(23)5-8-20/h1-5,7-8,14,19,24H,6,9-13,15H2
InChIKey:
PKZZQUXQBVJADD-UHFFFAOYSA-N

Cite this record

CBID:322932 http://www.chembase.cn/molecule-322932.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(3-chlorophenyl)methyl]-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)pyrrolidin-2-one
IUPAC Traditional name
1-[(3-chlorophenyl)methyl]-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)pyrrolidin-2-one
Synonyms
1-(3-chlorobenzyl)-5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-2-pyrrolidinone

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11361391 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) 0.34144667  LogD (pH = 7.4) 1.4349793 
Log P 3.5146594  Molar Refractivity 104.6006 cm3
Polarizability 40.70743 Å3 Polar Surface Area 41.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.2  LOG S -3.79 
Polar Surface Area 41.57 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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