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1177347-58-8 molecular structure
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{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)amine

ChemBase ID: 237700
Molecular Formular: C7H13N3O2
Molecular Mass: 171.19702
Monoisotopic Mass: 171.10077667
SMILES and InChIs

SMILES:
n1c(onc1CCOC)CNC
Canonical SMILES:
CNCc1onc(n1)CCOC
InChI:
InChI=1S/C7H13N3O2/c1-8-5-7-9-6(10-12-7)3-4-11-2/h8H,3-5H2,1-2H3
InChIKey:
LWMRSQPVEFVWPC-UHFFFAOYSA-N

Cite this record

CBID:237700 http://www.chembase.cn/molecule-237700.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)amine
IUPAC Traditional name
{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)amine
Synonyms
1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-methylmethanamine
{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)amine
CAS Number
1177347-58-8
MDL Number
MFCD09055300
PubChem SID
164293610
PubChem CID
28063754

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 28063754 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.6273681  LogD (pH = 7.4) -0.21263158 
Log P -0.042742077  Molar Refractivity 45.0263 cm3
Polarizability 16.84371 Å3 Polar Surface Area 60.18 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-1.461 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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