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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

ChemBase ID: 322602
Molecular Formular: C20H30ClN3O2
Molecular Mass: 379.9241
Monoisotopic Mass: 379.2026549
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

Cite this record

CBID:322602 http://www.chembase.cn/molecule-322602.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[3-(diethylamino)pyrrolidin-1-yl]ethan-1-one
IUPAC Traditional name
2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[3-(diethylamino)pyrrolidin-1-yl]ethanone
Synonyms
1-[(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetyl]-N,N-diethyl-3-pyrrolidinamine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -1.5837471  LogD (pH = 7.4) 0.43084174 
Log P 2.4049213  Molar Refractivity 106.1016 cm3
Polarizability 41.445194 Å3 Polar Surface Area 36.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.32  LOG S -1.24 
Polar Surface Area 36.02 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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