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4-{[(1-ethyl-1H-imidazol-2-yl)methyl]amino}-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one

ChemBase ID: 370352
Molecular Formular: C17H21FN4O
Molecular Mass: 316.3732432
Monoisotopic Mass: 316.16993953
SMILES and InChIs

SMILES:
N1(C(=O)CC(C1)NCc1n(ccn1)CC)Cc1ccc(F)cc1
Canonical SMILES:
CCn1ccnc1CNC1CC(=O)N(C1)Cc1ccc(cc1)F
InChI:
InChI=1S/C17H21FN4O/c1-2-21-8-7-19-16(21)10-20-15-9-17(23)22(12-15)11-13-3-5-14(18)6-4-13/h3-8,15,20H,2,9-12H2,1H3
InChIKey:
XBWVAQAEDXKACP-UHFFFAOYSA-N

Cite this record

CBID:370352 http://www.chembase.cn/molecule-370352.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[(1-ethyl-1H-imidazol-2-yl)methyl]amino}-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
IUPAC Traditional name
4-{[(1-ethylimidazol-2-yl)methyl]amino}-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
Synonyms
4-{[(1-ethyl-1H-imidazol-2-yl)methyl]amino}-1-(4-fluorobenzyl)-2-pyrrolidinone

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)
H Acceptors H Donor
LogD (pH = 5.5) -0.21853794  LogD (pH = 7.4) 1.037543 
Log P 1.1775979  Molar Refractivity 86.1629 cm3
Polarizability 33.058056 Å3 Polar Surface Area 50.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.9  LOG S -2.13 
Polar Surface Area 50.16 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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