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ethyl 4-{5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperazine-1-carboxylate

ChemBase ID: 450041
Molecular Formular: C21H22N4O5
Molecular Mass: 410.42318
Monoisotopic Mass: 410.15901982
SMILES and InChIs

SMILES:
c1(noc(c1)COc1c2ncccc2ccc1)C(=O)N1CCN(C(=O)OCC)CC1
Canonical SMILES:
CCOC(=O)N1CCN(CC1)C(=O)c1noc(c1)COc1cccc2c1nccc2
InChI:
InChI=1S/C21H22N4O5/c1-2-28-21(27)25-11-9-24(10-12-25)20(26)17-13-16(30-23-17)14-29-18-7-3-5-15-6-4-8-22-19(15)18/h3-8,13H,2,9-12,14H2,1H3
InChIKey:
JIJWJIMRHZHHJV-UHFFFAOYSA-N

Cite this record

CBID:450041 http://www.chembase.cn/molecule-450041.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-{5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperazine-1-carboxylate
IUPAC Traditional name
ethyl 4-{5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperazine-1-carboxylate
Synonyms
ethyl 4-({5-[(8-quinolinyloxy)methyl]-3-isoxazolyl}carbonyl)-1-piperazinecarboxylate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 1.7152728  LogD (pH = 7.4) 1.7161928 
Log P 1.7162046  Molar Refractivity 107.5679 cm3
Polarizability 41.980637 Å3 Polar Surface Area 98.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.48  LOG S -4.77 
Polar Surface Area 98.0 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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