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3-(2-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one

ChemBase ID: 866155
Molecular Formular: C20H28FN3O3
Molecular Mass: 377.4530232
Monoisotopic Mass: 377.21146999
SMILES and InChIs

SMILES:
N1(C(CN(C(=O)CN2C(=O)OCC2)CCC1)C(C)C)Cc1ccc(F)cc1
Canonical SMILES:
CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)CN1CCOC1=O)C
InChI:
InChI=1S/C20H28FN3O3/c1-15(2)18-13-23(19(25)14-24-10-11-27-20(24)26)9-3-8-22(18)12-16-4-6-17(21)7-5-16/h4-7,15,18H,3,8-14H2,1-2H3
InChIKey:
HLXDKRKUDOKSRB-UHFFFAOYSA-N

Cite this record

CBID:866155 http://www.chembase.cn/molecule-866155.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
IUPAC Traditional name
3-(2-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
Synonyms
3-{2-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

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 18.372454  H Acceptors
H Donor LogD (pH = 5.5) -0.5936461 
LogD (pH = 7.4) 1.1803788  Log P 2.0615475 
Molar Refractivity 100.773 cm3 Polarizability 38.98141 Å3
Polar Surface Area 53.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.62  LOG S -4.19 
Polar Surface Area 53.09 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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