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2-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[3-(diethylamino)pyrrolidin-1-yl]ethan-1-one
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ChemBase ID:
322602
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Molecular Formular:
C20H30ClN3O2
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Molecular Mass:
379.9241
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Monoisotopic Mass:
379.2026549
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SMILES and InChIs
SMILES:
N1(C(=O)CN2Cc3c(OC(C2)C)ccc(c3)Cl)CC(CC1)N(CC)CC
Canonical SMILES:
CCN(C1CCN(C1)C(=O)CN1CC(C)Oc2c(C1)cc(Cl)cc2)CC
InChI:
InChI=1S/C20H30ClN3O2/c1-4-23(5-2)18-8-9-24(13-18)20(25)14-22-11-15(3)26-19-7-6-17(21)10-16(19)12-22/h6-7,10,15,18H,4-5,8-9,11-14H2,1-3H3
InChIKey:
MGNKGTNEEGSQRA-UHFFFAOYSA-N
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Cite this record
CBID:322602 http://www.chembase.cn/molecule-322602.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[3-(diethylamino)pyrrolidin-1-yl]ethan-1-one
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IUPAC Traditional name
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2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[3-(diethylamino)pyrrolidin-1-yl]ethanone
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Synonyms
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1-[(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetyl]-N,N-diethyl-3-pyrrolidinamine
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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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4
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H Donor
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0
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LogD (pH = 5.5)
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-1.5837471
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LogD (pH = 7.4)
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0.43084174
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Log P
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2.4049213
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Molar Refractivity
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106.1016 cm3
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Polarizability
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41.445194 Å3
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Polar Surface Area
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36.02 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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4
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H Donor
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0
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Log P
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4.32
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LOG S
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-1.24
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Polar Surface Area
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36.02 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent