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1-(2-fluorophenyl)-4-({4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-oxazol-2-yl}methyl)piperazine
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ChemBase ID:
322671
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Molecular Formular:
C22H24FN5O2S
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Molecular Mass:
441.5216632
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Monoisotopic Mass:
441.16347425
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SMILES and InChIs
SMILES:
c1(C(=O)N2C(c3nccs3)CCC2)nc(oc1)CN1CCN(c2c(F)cccc2)CC1
Canonical SMILES:
O=C(N1CCCC1c1nccs1)c1coc(n1)CN1CCN(CC1)c1ccccc1F
InChI:
InChI=1S/C22H24FN5O2S/c23-16-4-1-2-5-18(16)27-11-9-26(10-12-27)14-20-25-17(15-30-20)22(29)28-8-3-6-19(28)21-24-7-13-31-21/h1-2,4-5,7,13,15,19H,3,6,8-12,14H2
InChIKey:
PIWSCXOWOLRHRG-UHFFFAOYSA-N
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Cite this record
CBID:322671 http://www.chembase.cn/molecule-322671.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(2-fluorophenyl)-4-({4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-oxazol-2-yl}methyl)piperazine
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IUPAC Traditional name
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1-(2-fluorophenyl)-4-({4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-oxazol-2-yl}methyl)piperazine
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Synonyms
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1-(2-fluorophenyl)-4-[(4-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]carbonyl}-1,3-oxazol-2-yl)methyl]piperazine
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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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5
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H Donor
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0
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LogD (pH = 5.5)
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2.3774314
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LogD (pH = 7.4)
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2.5656574
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Log P
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2.568671
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Molar Refractivity
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116.3362 cm3
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Polarizability
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43.642395 Å3
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Polar Surface Area
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65.71 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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1.32
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LOG S
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-3.63
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Polar Surface Area
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65.71 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent