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1-(8-chloroquinolin-5-yl)-3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]urea

ChemBase ID: 865963
Molecular Formular: C18H18ClN5O2
Molecular Mass: 371.82082
Monoisotopic Mass: 371.11490252
SMILES and InChIs

SMILES:
n1c(onc1CNC(=O)Nc1c2c(nccc2)c(cc1)Cl)C1CCCC1
Canonical SMILES:
O=C(Nc1ccc(c2c1cccn2)Cl)NCc1noc(n1)C1CCCC1
InChI:
InChI=1S/C18H18ClN5O2/c19-13-7-8-14(12-6-3-9-20-16(12)13)22-18(25)21-10-15-23-17(26-24-15)11-4-1-2-5-11/h3,6-9,11H,1-2,4-5,10H2,(H2,21,22,25)
InChIKey:
XQFPMABYDQLZHD-UHFFFAOYSA-N

Cite this record

CBID:865963 http://www.chembase.cn/molecule-865963.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(8-chloroquinolin-5-yl)-3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]urea
IUPAC Traditional name
1-(8-chloroquinolin-5-yl)-3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]urea
Synonyms
N-(8-chloroquinolin-5-yl)-N'-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]urea

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)
Acid pKa 12.757777  H Acceptors
H Donor LogD (pH = 5.5) 3.7665985 
LogD (pH = 7.4) 3.7671416  Log P 3.7671504 
Molar Refractivity 99.0018 cm3 Polarizability 37.971836 Å3
Polar Surface Area 92.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.53  LOG S -4.07 
Polar Surface Area 92.94 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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