(3E)-3-Dibenz(b,e)oxepin-11(6H)-ylidene-N-methyl-1-propanamine

HCID 6433351

ノート反応

データを補完しています。通常は 1 分以内に完了します

部分構造検索類似構造を探す

基本情報

CAS: 1225-56-5
標準SMILES: CNCC/C=C1\c2ccccc2COc2ccccc21
InChIKey: HVKCEFHNSNZIHO-MHWRWJLKSA-N
分子式: C18H19NO
平均分子量: 265.3 g/mol
単同位体質量: 265.14666423

概要

(E)-desmethyldoxepin is the (E)-isomer of desmethyldoxepin.

名称と識別子

優先名称: (3E)-3-Dibenz(b,e)oxepin-11(6H)-ylidene-N-methyl-1-propanamine
IUPAC: (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine

名称と別名

trans-DesmethyldoxepinDesmethyldoxepin, (E)-Doxepin impurity C67035-76-1J7JTC0A5D6DTXSID60217319(E)-3-(Dibenzo(b,E)oxepin-11(6H)-ylidene)-N-methylpropan-1-amine1-Propanamine, 3-dibenz(b,E)oxepin-11(6H)-ylidene-N-methyl-, (3E)-1-Propanamine, 3-dibenz(b,E)oxepin-11(6H)-ylidene-N-methyl-, (E)-(E)-3-(Dibenzo[b,e]oxepin-11(6H)-ylidene)-N-methylpropan-1-amineRefChem:906009DTXCID10139810

名称をさらに表示

(3E)-3-Dibenz(b,e)oxepin-11(6H)-ylidene-N-methyl-1-propanamine(E)-Desmethyldoxepin(3E)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N-methylpropan-1-amineUNII-F498JSH8RRUNII-J7JTC0A5D6(E)desmethyldoxepinDoxepin hydrochloride impurity C [EP]DOXEPIN_met004

データベース識別子

CAS: 1225-56-5、67035-76-1
PubChem CID: 6433351
DTXSID: DTXSID60217319
ChEBI: CHEBI:142340
UNII: J7JTC0A5D6
Nikkaji: J1.251.189B

物性

構造計算による物性補完中

XLogP: 3.8
極性表面積: 21.3 Å²
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

実験および物理化学的性質

Collision Cross Section157.72 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

化学と産業

薬理情報

MeSH Pharmacological Classification · 1 件

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.