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

HCID 6433351CAS 1225-56-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CNCC/C=C1\c2ccccc2COc2ccccc21
InChIKey: HVKCEFHNSNZIHO-MHWRWJLKSA-N
분자식: C18H19NO
평균 분자량: 265.3 g/mol
단동위원소 질량: 265.14666423

개요

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

이름 및 식별자

우선 이름: (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

이름 및 동의어

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

이름 더 보기

(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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 3.8
극성 표면적: 21.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 20
형식 전하: 0
복잡도: 338

실험 및 물리화학적 성질

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

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 1건

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.