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N-[2-(cyclohex-1-en-1-yl)ethyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

ChemBase ID: 341093
Molecular Formular: C18H22N2O2
Molecular Mass: 298.37948
Monoisotopic Mass: 298.16812795
SMILES and InChIs

SMILES:
C1(=O)NC(c2c1cccc2)CC(=O)NCCC1=CCCCC1
Canonical SMILES:
O=C(CC1NC(=O)c2c1cccc2)NCCC1=CCCCC1
InChI:
InChI=1S/C18H22N2O2/c21-17(19-11-10-13-6-2-1-3-7-13)12-16-14-8-4-5-9-15(14)18(22)20-16/h4-6,8-9,16H,1-3,7,10-12H2,(H,19,21)(H,20,22)
InChIKey:
LXLSPAOIPPMANC-UHFFFAOYSA-N

Cite this record

CBID:341093 http://www.chembase.cn/molecule-341093.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-(cyclohex-1-en-1-yl)ethyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
IUPAC Traditional name
N-[2-(cyclohex-1-en-1-yl)ethyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
Synonyms
N-(2-cyclohex-1-en-1-ylethyl)-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.239232  H Acceptors
H Donor LogD (pH = 5.5) 2.0656047 
LogD (pH = 7.4) 2.0656047  Log P 2.0656047 
Molar Refractivity 87.0338 cm3 Polarizability 32.92024 Å3
Polar Surface Area 58.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.7  LOG S -3.68 
Polar Surface Area 58.2 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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