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4-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(3-fluorophenyl)piperazin-2-one
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ChemBase ID:
321513
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Molecular Formular:
C23H24FN3O3
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Molecular Mass:
409.4533632
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Monoisotopic Mass:
409.18016986
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SMILES and InChIs
SMILES:
c1(nc(c(o1)C)CN1C(C(=O)NCC1)c1cc(F)ccc1)c1c(OCC)cccc1
Canonical SMILES:
CCOc1ccccc1c1nc(c(o1)C)CN1CCNC(=O)C1c1cccc(c1)F
InChI:
InChI=1S/C23H24FN3O3/c1-3-29-20-10-5-4-9-18(20)23-26-19(15(2)30-23)14-27-12-11-25-22(28)21(27)16-7-6-8-17(24)13-16/h4-10,13,21H,3,11-12,14H2,1-2H3,(H,25,28)
InChIKey:
UEYCDYLAMDKJJF-UHFFFAOYSA-N
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Cite this record
CBID:321513 http://www.chembase.cn/molecule-321513.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(3-fluorophenyl)piperazin-2-one
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IUPAC Traditional name
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4-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(3-fluorophenyl)piperazin-2-one
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Synonyms
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4-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(3-fluorophenyl)-2-piperazinone
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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)
Acid pKa
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12.919546
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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3.1252797
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LogD (pH = 7.4)
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3.1632879
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Log P
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3.1637974
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Molar Refractivity
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121.6598 cm3
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Polarizability
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43.17308 Å3
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Polar Surface Area
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67.6 Å2
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Rotatable Bonds
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6
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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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1
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Log P
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3.33
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LOG S
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-3.3
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Polar Surface Area
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67.6 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