3-(Acetyloxy)-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one

HCID 3076

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 34933-06-7
표준 SMILES: COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1
InChIKey: HSUGRBWQSSZJOP-UHFFFAOYSA-N
분자식: C22H26N2O4S
평균 분자량: 414.5 g/mol
단동위원소 질량: 414.16132849

이름 및 식별자

우선 이름: 3-(Acetyloxy)-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one
IUPAC: [5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
영어명: 3-acetoxy-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one
분자식: C22H26N2O4S
분자량: 414.51784

이름 및 동의어

34933-06-73-Acetoxy-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-oneRefChem:1066966252-295-23-(Acetyloxy)-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one5-[2-(Dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetateDiltiazem D4[5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate56209-45-15-(2-(Dimethylamino)ethyl)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-3-yl acetate[3H](+)-cis-diltiazem[3H]-(+)-cis-diltiazem

이름 더 보기

l-trans-Diltiazemd-trans-Diltiazem3-acetoxy-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one[5-(2-dimethylaminoethyl)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ethanoate5-[2-(Dimethylamino)ethyl]-2,3,4,5-tetrahydro-2-(4-methoxyphenyl)-4-oxo-1,5-benzothiazepin-3-ol acetate1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-acetic acid [5-(2-dimethylaminoethyl)-4-keto-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl] ester(2S,3R)-2,3-Dihydro-2-(4-methoxyphenyl)-3-hydroxy-5-[2-(dimethylamino)ethyl]-1,5-benzothiazepine-4(5H)-one acetate(2R,3S)-2,3-Dihydro-2-(4-methoxyphenyl)-3-hydroxy-5-[2-(dimethylamino)ethyl]-1,5-benzothiazepine-4(5H)-one acetate

EINECS 252-295-2[5-(2-dimethylaminoethyl)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetateSpectrum_000244Spectrum2_001736Spectrum4_001262Spectrum5_001750Oprea1_266240BSPBio_002398

데이터베이스 식별자

CAS: 34933-06-7、56209-45-1
PubChem CID: 3076
DTXSID: DTXSID50881104
ChEMBL: CHEMBL603584
ChEBI: CHEBI:82814
EC Number: 252-295-2、260-060-0
Nikkaji: J221.636A

물성

구조 계산 물성

XLogP: 3.1
극성 표면적: 84.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 6
회전 가능 결합 수: 7
무거운 원자 수: 29
형식 전하: 0
복잡도: 565

실험 및 물리화학적 성질

Kovats Retention Index · 2건

2927；2960；2967.1

2922.2；2919；2962.7；2970

화학 및 산업

약리 정보

ATC CodeC08DB01

공급사2 곳

APAC Pharmaceutical, LLC[email protected]

Apin Chemicals Limited (UK)[email protected]

추가 설명 · 1건

정의ChEBI: A lactam that is 2,3-dihydro-1,5-benzothiazepin-4(5H)-one in which positions 2 and 3 are substituted by 4-methoxyphenyl and acetoxy, respectively, while the hydrogen attached to the nitrogen is substituted by a 2-(dimethylamino)ethyl gro p.