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5-(2-{[(4-fluorophenyl)methyl]amino}ethyl)-1-[2-hydroxy-3-(3-methoxyphenoxy)propyl]pyrrolidin-2-one

ChemBase ID: 370340
Molecular Formular: C23H29FN2O4
Molecular Mass: 416.4857632
Monoisotopic Mass: 416.21113564
SMILES and InChIs

SMILES:
N1(C(=O)CCC1CCNCc1ccc(F)cc1)CC(COc1cc(OC)ccc1)O
Canonical SMILES:
COc1cccc(c1)OCC(CN1C(CCNCc2ccc(cc2)F)CCC1=O)O
InChI:
InChI=1S/C23H29FN2O4/c1-29-21-3-2-4-22(13-21)30-16-20(27)15-26-19(9-10-23(26)28)11-12-25-14-17-5-7-18(24)8-6-17/h2-8,13,19-20,25,27H,9-12,14-16H2,1H3
InChIKey:
MNZSNZZTGRBAQX-UHFFFAOYSA-N

Cite this record

CBID:370340 http://www.chembase.cn/molecule-370340.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2-{[(4-fluorophenyl)methyl]amino}ethyl)-1-[2-hydroxy-3-(3-methoxyphenoxy)propyl]pyrrolidin-2-one
IUPAC Traditional name
5-(2-{[(4-fluorophenyl)methyl]amino}ethyl)-1-[2-hydroxy-3-(3-methoxyphenoxy)propyl]pyrrolidin-2-one
Synonyms
5-{2-[(4-fluorobenzyl)amino]ethyl}-1-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-pyrrolidinone

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.059512  H Acceptors
H Donor LogD (pH = 5.5) -1.0486602 
LogD (pH = 7.4) 0.05504332  Log P 2.1226087 
Molar Refractivity 112.2215 cm3 Polarizability 43.827827 Å3
Polar Surface Area 71.03 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.16  LOG S -2.8 
Polar Surface Area 71.03 Å2 Rotatable Bonds 10 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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