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{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}({[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl})amine

ChemBase ID: 370603
Molecular Formular: C18H20N4O2S
Molecular Mass: 356.442
Monoisotopic Mass: 356.1306969
SMILES and InChIs

SMILES:
n1c(onc1CNCc1sc(nc1)c1c(C)cccc1)C1OCCC1
Canonical SMILES:
Cc1ccccc1c1ncc(s1)CNCc1noc(n1)C1CCCO1
InChI:
InChI=1S/C18H20N4O2S/c1-12-5-2-3-6-14(12)18-20-10-13(25-18)9-19-11-16-21-17(24-22-16)15-7-4-8-23-15/h2-3,5-6,10,15,19H,4,7-9,11H2,1H3
InChIKey:
VWJIUYWGMPEMGV-UHFFFAOYSA-N

Cite this record

CBID:370603 http://www.chembase.cn/molecule-370603.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}({[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl})amine
IUPAC Traditional name
{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}({[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl})amine
Synonyms
1-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-N-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}methanamine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 18293644 external link Add to cart
Data Source Data ID Price
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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) 2.8890562  LogD (pH = 7.4) 3.3407676 
Log P 3.3510256  Molar Refractivity 107.3611 cm3
Polarizability 37.39041 Å3 Polar Surface Area 73.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.6  LOG S -1.31 
Polar Surface Area 73.07 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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