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5638-60-8 molecular structure
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1,4-oxazepane

ChemBase ID: 265643
Molecular Formular: C5H11NO
Molecular Mass: 101.14694
Monoisotopic Mass: 101.08406398
SMILES and InChIs

SMILES:
N1CCCOCC1
Canonical SMILES:
C1CNCCOC1
InChI:
InChI=1S/C5H11NO/c1-2-6-3-5-7-4-1/h6H,1-5H2
InChIKey:
ZNGWEEUXTBNKFR-UHFFFAOYSA-N

Cite this record

CBID:265643 http://www.chembase.cn/molecule-265643.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-oxazepane
IUPAC Traditional name
1,4-oxazepane
Synonyms
1,4-oxazepane
CAS Number
5638-60-8
MDL Number
MFCD09971804
PubChem SID
164321553
PubChem CID
21873275

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21873275 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.549002  LogD (pH = 7.4) -2.61494 
Log P -0.35141918  Molar Refractivity 28.6333 cm3
Polarizability 11.428371 Å3 Polar Surface Area 21.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.377 expand Show data source
Purity
95% expand Show data source
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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