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1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(pyridin-3-ylmethyl)piperazine

ChemBase ID: 320769
Molecular Formular: C21H20F2N4O3
Molecular Mass: 414.4053064
Monoisotopic Mass: 414.15034696
SMILES and InChIs

SMILES:
c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N1CCN(Cc2cnccc2)CC1
Canonical SMILES:
Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)N1CCN(CC1)Cc1cccnc1
InChI:
InChI=1S/C21H20F2N4O3/c22-16-3-4-20(18(23)10-16)29-14-17-11-19(25-30-17)21(28)27-8-6-26(7-9-27)13-15-2-1-5-24-12-15/h1-5,10-12H,6-9,13-14H2
InChIKey:
UPFSNCJGOLPPIJ-UHFFFAOYSA-N

Cite this record

CBID:320769 http://www.chembase.cn/molecule-320769.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(pyridin-3-ylmethyl)piperazine
IUPAC Traditional name
1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(pyridin-3-ylmethyl)piperazine
Synonyms
1-({5-[(2,4-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-4-(3-pyridinylmethyl)piperazine

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) 1.5429909  LogD (pH = 7.4) 2.1315205 
Log P 2.147761  Molar Refractivity 105.8917 cm3
Polarizability 39.419067 Å3 Polar Surface Area 71.7 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.02  LOG S -3.07 
Polar Surface Area 71.7 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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