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4,4,4-trifluoro-1-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]butan-1-one

ChemBase ID: 420255
Molecular Formular: C20H17F3N2O2
Molecular Mass: 374.3563896
Monoisotopic Mass: 374.12421245
SMILES and InChIs

SMILES:
c12c(noc1CCN(C2)C(=O)CCC(F)(F)F)c1c2c(ccc1)cccc2
Canonical SMILES:
O=C(N1CCc2c(C1)c(no2)c1cccc2c1cccc2)CCC(F)(F)F
InChI:
InChI=1S/C20H17F3N2O2/c21-20(22,23)10-8-18(26)25-11-9-17-16(12-25)19(24-27-17)15-7-3-5-13-4-1-2-6-14(13)15/h1-7H,8-12H2
InChIKey:
HBSLHKMNWRCDKR-UHFFFAOYSA-N

Cite this record

CBID:420255 http://www.chembase.cn/molecule-420255.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,4,4-trifluoro-1-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]butan-1-one
IUPAC Traditional name
4,4,4-trifluoro-1-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]butan-1-one
Synonyms
3-(1-naphthyl)-5-(4,4,4-trifluorobutanoyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

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)
H Acceptors H Donor
LogD (pH = 5.5) 3.5950887  LogD (pH = 7.4) 3.595089 
Log P 3.595089  Molar Refractivity 94.837 cm3
Polarizability 37.239372 Å3 Polar Surface Area 46.34 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.13  LOG S -4.91 
Polar Surface Area 46.34 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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