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3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N,N-diethylpropanamide
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ChemBase ID:
323313
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Molecular Formular:
C17H25ClN2O2
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Molecular Mass:
324.8456
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Monoisotopic Mass:
324.16045573
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SMILES and InChIs
SMILES:
c12c(OC(CN(C1)CCC(=O)N(CC)CC)C)ccc(c2)Cl
Canonical SMILES:
CCN(C(=O)CCN1CC(C)Oc2c(C1)cc(Cl)cc2)CC
InChI:
InChI=1S/C17H25ClN2O2/c1-4-20(5-2)17(21)8-9-19-11-13(3)22-16-7-6-15(18)10-14(16)12-19/h6-7,10,13H,4-5,8-9,11-12H2,1-3H3
InChIKey:
ZLNNYAIBFKWKJU-UHFFFAOYSA-N
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Cite this record
CBID:323313 http://www.chembase.cn/molecule-323313.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N,N-diethylpropanamide
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IUPAC Traditional name
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3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N,N-diethylpropanamide
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Synonyms
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3-(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N,N-diethylpropanamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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0.69155693
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LogD (pH = 7.4)
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2.325585
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Log P
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2.6750875
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Molar Refractivity
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90.2153 cm3
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Polarizability
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35.123573 Å3
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Polar Surface Area
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32.78 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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0
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Log P
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3.94
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LOG S
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-2.46
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Polar Surface Area
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32.78 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent