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129482-45-7 molecular structure
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4-benzyl-2-(chloromethyl)-1,4-oxazepane

ChemBase ID: 309473
Molecular Formular: C13H18ClNO
Molecular Mass: 239.74112
Monoisotopic Mass: 239.10769188
SMILES and InChIs

SMILES:
N1(CC(OCCC1)CCl)Cc1ccccc1
Canonical SMILES:
ClCC1OCCCN(C1)Cc1ccccc1
InChI:
InChI=1S/C13H18ClNO/c14-9-13-11-15(7-4-8-16-13)10-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2
InChIKey:
WMNCXGQXIYXQLC-UHFFFAOYSA-N

Cite this record

CBID:309473 http://www.chembase.cn/molecule-309473.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-benzyl-2-(chloromethyl)-1,4-oxazepane
IUPAC Traditional name
4-benzyl-2-(chloromethyl)-1,4-oxazepane
Synonyms
4-benzyl-2-(chloromethyl)-1,4-oxazepane
CAS Number
129482-45-7
MDL Number
MFCD11975786

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.16323704  LogD (pH = 7.4) 1.6108857 
Log P 2.4803588  Molar Refractivity 67.5541 cm3
Polarizability 26.519808 Å3 Polar Surface Area 12.47 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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