(3Z)-3-Dibenz(b,e)oxepin-11(6H)-ylidene-N-methyl-1-propanamine
基本情報
- CAS
58534-46-6- 標準SMILES
CNCC/C=C1/c2ccccc2COc2ccccc21- InChIKey
HVKCEFHNSNZIHO-YBEGLDIGSA-N- 分子式
- C18H19NO
- 平均分子量
- 265.3 g/mol
- 単同位体質量
- 265.14666423
概要
Desmethyldoxepin is a dibenzooxepine resulting from the demethylation of the antidepressant doxepin. It is the active metabolite of doxepin. It has a role as an antidepressant and a drug metabolite. It is a cyclic ether, a dibenzooxepine and a secondary amino compound.
名称と識別子
- 優先名称
- (3Z)-3-Dibenz(b,e)oxepin-11(6H)-ylidene-N-methyl-1-propanamine
- IUPAC
- (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine
- 英語名
- (Z)-Desmethyldoxepin
- 分子式
- C18H19NO
- 分子量
- 265.35
名称と別名
58534-46-6Desmethyldoxepin, (Z)-SB853T8Y6ODTXSID701177750(3Z)-3-Dibenz(b,e)oxepin-11(6H)-ylidene-N-methyl-1-propanamine(3Z)-3-Dibenz[b,e]oxepin-11(6H)-ylidene-N-methyl-1-propanamineRefChem:906079DTXCID80199865cis-Desmethyldoxepin(Z)-desmethyldoxepincis-N-Desmethyldoxepin(Z)-N-Desmethyldoxepin
名称をさらに表示
1-Propanamine, 3-dibenz[b,e]oxepin-11(6H)-ylidene-N-methyl-, (3Z)-(3Z)-3-(6H-Benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine
(3Z)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N-methylpropan-1-amineDesmethyldoxepin (hydrochloride)Z-DesmethyldoxepinUNII-SB853T8Y6O3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N-methylpropan-1-amineSCHEMBL342603SCHEMBL31072052CHEBI:142339
データベース識別子
- CAS
58534-46-6- PubChem CID
- 5353833
- DTXSID
DTXSID701177750- ChEBI
CHEBI:141547
物性
構造計算による物性
- XLogP
- 3.8
- 極性表面積
- 21.3 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 2
- 回転可能結合数
- 3
- 重原子数
- 20
- 形式電荷
- 0
- 複雑度
- 338
物理化学的性質
- 沸点
- 420.8 · 420.8±44.0 °C(Predicted)
- 比重(密度)
- 1.134 · 1.134±0.06 g/cm3(Predicted)
- 酸解離定数(Pka)
- 10.01 · 10.01±0.10(Predicted)
化学と産業
薬理情報
Metabolism/MetabolitesNordoxepin has known human metabolites that include 2-Hydroxynordoxepin.
MeSH Pharmacological Classification
Substances that contain a fused three-ring moiety and are used in the treatment of depression. These drugs block the uptake of norepinephrine and serotonin into axon terminals and may block some subtypes of serotonin, adrenergic, and histamine receptors. However, the mechanism of their antidepressant effects is not clear because the therapeutic effects usually take weeks to develop and may reflect compensatory changes in the central nervous system.
Tissue LocationsKidney
Cellular LocationsCytoplasm
Metabolite PathwaysDoxepin Metabolism Pathway
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