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7-chloro-3,5-dimethyl-N-{[4-(morpholin-4-yl)phenyl]methyl}-1-benzofuran-2-carboxamide

ChemBase ID: 450038
Molecular Formular: C22H23ClN2O3
Molecular Mass: 398.88262
Monoisotopic Mass: 398.13972029
SMILES and InChIs

SMILES:
c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)NCc1ccc(N2CCOCC2)cc1
Canonical SMILES:
Cc1cc(Cl)c2c(c1)c(C)c(o2)C(=O)NCc1ccc(cc1)N1CCOCC1
InChI:
InChI=1S/C22H23ClN2O3/c1-14-11-18-15(2)20(28-21(18)19(23)12-14)22(26)24-13-16-3-5-17(6-4-16)25-7-9-27-10-8-25/h3-6,11-12H,7-10,13H2,1-2H3,(H,24,26)
InChIKey:
RBEJUSSMGKEFGB-UHFFFAOYSA-N

Cite this record

CBID:450038 http://www.chembase.cn/molecule-450038.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-chloro-3,5-dimethyl-N-{[4-(morpholin-4-yl)phenyl]methyl}-1-benzofuran-2-carboxamide
IUPAC Traditional name
7-chloro-3,5-dimethyl-N-{[4-(morpholin-4-yl)phenyl]methyl}-1-benzofuran-2-carboxamide
Synonyms
7-chloro-3,5-dimethyl-N-[4-(4-morpholinyl)benzyl]-1-benzofuran-2-carboxamide

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 15.137637  H Acceptors
H Donor LogD (pH = 5.5) 4.3715653 
LogD (pH = 7.4) 4.37159  Log P 4.3715906 
Molar Refractivity 111.7546 cm3 Polarizability 42.869568 Å3
Polar Surface Area 54.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.73  LOG S -6.48 
Polar Surface Area 54.71 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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