기본 정보
- CAS
58534-46-6- 표준 SMILES
CNCC/C=C1/c2ccccc2COc2ccccc21- InChIKey
HVKCEFHNSNZIHO-YBEGLDIGSA-N- 분자식
- C18H19NO
- 평균 분자량
- 265.3 g/mol
- 단동위원소 질량
- 265.14666423
개요
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.
이름 및 식별자
- 우선 이름
- (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
- 영어명
- (Z)-Desmethyldoxepin
- 분자식
- C18H19NO
- 분자량
- 265.35
이름 및 동의어
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
이름 더 보기
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
데이터베이스 식별자
- CAS
58534-46-6- PubChem CID
- 5353833
- DTXSID
DTXSID701177750- ChEBI
CHEBI:141547
물성
구조 계산 물성
- XLogP
- 3.8
- 극성 표면적
- 21.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 20
- 형식 전하
- 0
- 복잡도
- 338
물리화학적 성질
- 끓는 점
- 420.8 · 420.8±44.0 °C(Predicted)
- 밀도
- 1.134 · 1.134±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 10.01 · 10.01±0.10(Predicted)
화학 및 산업
약리 정보
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
공급사2 곳
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
深圳瑞恺德生物科技有限公司0755-61348847 17820674378 · [email protected]
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