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83783-77-1 molecular structure
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3-(dibenzylamino)azepan-2-one

ChemBase ID: 796898
Molecular Formular: C20H24N2O
Molecular Mass: 308.41736
Monoisotopic Mass: 308.1888634
SMILES and InChIs

SMILES:
N1C(=O)C(CCCC1)N(Cc1ccccc1)Cc1ccccc1
Canonical SMILES:
O=C1NCCCCC1N(Cc1ccccc1)Cc1ccccc1
InChI:
InChI=1S/C20H24N2O/c23-20-19(13-7-8-14-21-20)22(15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18/h1-6,9-12,19H,7-8,13-16H2,(H,21,23)
InChIKey:
BRAYCQJGMBISSA-UHFFFAOYSA-N

Cite this record

CBID:796898 http://www.chembase.cn/molecule-796898.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(dibenzylamino)azepan-2-one
IUPAC Traditional name
3-(dibenzylamino)azepan-2-one
Synonyms
3-(DibenzylaMino)azepan-2-one
CAS Number
83783-77-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O4860 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O4860 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.575952  H Acceptors
H Donor LogD (pH = 5.5) 1.2634754 
LogD (pH = 7.4) 3.0064127  Log P 3.596155 
Molar Refractivity 93.9041 cm3 Polarizability 36.694923 Å3
Polar Surface Area 32.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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