기본 정보
- CAS
197373-42-5- 표준 SMILES
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OC)cc2)[C@H]1O- InChIKey
YYHTVXUCKQXZTF-CLJLJLNGSA-N- 분자식
- C27H39NO4S
- 평균 분자량
- 473.7 g/mol
- 단동위원소 질량
- 473.2599799
이름 및 식별자
- 우선 이름
- ER59CF8Epl
- IUPAC
- (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
이름 및 동의어
CHEMBL18219ER59CF8EPL7KH5W24YR4SCHEMBL14904728SCHEMBL30804965BDBM50140283197373-42-5(4R,5R)-3,3-Dibutyl-7-(dimethylamino)-1,1-dioxido-4-hydroxy-5-(4-methoxyphenyl)-2,3,4,5-tetrahydrobenzothiepine(4R,5R)-3,3-Dibutyl-7-dimethylamino-5-(4-methoxy-phenyl)-1,1-dioxo-2,3,4,5-tetrahydro-1H-1lambda*6*-benzo[b]thiepin-4-ol1-Benzothiepin-4-ol, 3,3-dibutyl-7-(dimethylamino)-2,3,4,5-tetrahydro-5-(4-methoxyphenyl)-, 1,1-dioxide, (4R,5R)-1-Benzothiepin-4-ol, 3,3-dibutyl-7-(dimethylamino)-2,3,4,5-tetrahydro-5-(4-methoxyphenyl)-, 1,1-dioxide, (4R,5R)-rel-1-Benzothiepin-4-ol, 3,3-dibutyl-7-(dimethylamino)-2,3,4,5-tetrahydro-5-(4-methoxyphenyl)-, 1,1-dioxide, cis-
이름 더 보기
228113-64-23,3-Dibutyl-7-(dimethylamino)-1,1-dioxido-4-hydroxy-5-(4-methoxyphenyl)-2,3,4,5-tetrahydrobenzothiepine, (4R,5R)-3,3-Dibutyl-7-(dimethylamino)-1,1-dioxido-4-hydroxy-5-(4-methoxyphenyl)-2,3,4,5-tetrahydrobenzothiepine, cis-cis-3,3-Dibutyl-7-(dimethylamino)-1,1-dioxido-4-hydroxy-5-(4-methoxyphenyl)-2,3,4,5-tetrahydrobenzothiepine
데이터베이스 식별자
- CAS
197373-42-5、228113-64-2- PubChem CID
- 9934571
- ChEMBL
CHEMBL18219- UNII
- 7KH5W24YR4、ER59CF8EPL
물성
구조 계산 물성
- XLogP
- 6.2
- 극성 표면적
- 75.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 33
- 형식 전하
- 0
- 복잡도
- 687
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