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3-(2H-1,3-benzodioxol-5-yl)-5-(4,4,4-trifluorobutyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
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ChemBase ID:
410246
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Molecular Formular:
C17H17F3N2O3
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Molecular Mass:
354.3236896
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Monoisotopic Mass:
354.11912707
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SMILES and InChIs
SMILES:
c12c(noc1CCN(C2)CCCC(F)(F)F)c1cc2c(OCO2)cc1
Canonical SMILES:
FC(CCCN1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)(F)F
InChI:
InChI=1S/C17H17F3N2O3/c18-17(19,20)5-1-6-22-7-4-13-12(9-22)16(21-25-13)11-2-3-14-15(8-11)24-10-23-14/h2-3,8H,1,4-7,9-10H2
InChIKey:
GXILTSNGYPGNEU-UHFFFAOYSA-N
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Cite this record
CBID:410246 http://www.chembase.cn/molecule-410246.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(2H-1,3-benzodioxol-5-yl)-5-(4,4,4-trifluorobutyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
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IUPAC Traditional name
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3-(2H-1,3-benzodioxol-5-yl)-5-(4,4,4-trifluorobutyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
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Synonyms
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3-(1,3-benzodioxol-5-yl)-5-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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0.9898914
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LogD (pH = 7.4)
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2.698019
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Log P
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3.1807458
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Molar Refractivity
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84.5282 cm3
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Polarizability
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32.594738 Å3
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Polar Surface Area
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47.73 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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0
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Log P
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2.52
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LOG S
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-2.97
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Polar Surface Area
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47.73 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent