1-Benzothiepin-4-ol, 3,3-dibutyl-7-(dimethylamino)-2,3,4,5-tetrahydro-5-(4-hydroxyphenyl)-, 1,1-dioxide, (4R,5R)-
기본 정보
- CAS
197373-43-6- 표준 SMILES
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(O)cc2)[C@H]1O- InChIKey
ZISCLBWDEGJRBM-JWQCQUIFSA-N- 분자식
- C26H37NO4S
- 평균 분자량
- 459.6 g/mol
- 단동위원소 질량
- 459.24432984
이름 및 식별자
- 우선 이름
- 1-Benzothiepin-4-ol, 3,3-dibutyl-7-(dimethylamino)-2,3,4,5-tetrahydro-5-(4-hydroxyphenyl)-, 1,1-dioxide, (4R,5R)-
- IUPAC
- (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
이름 및 동의어
CHEMBL19446179Z2NWH8AZFFN7E7444LSCHEMBL6222440BDBM501726611-Benzothiepin-4-ol, 3,3-dibutyl-7-(dimethylamino)-2,3,4,5-tetrahydro-5-(4-hydroxyphenyl)-, 1,1-dioxide, (4R,5R)-197373-43-6228113-65-3(4R,5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxido-4-hydroxy-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydrobenzothiepine(4R,5R)-3,3-Dibutyl-7-dimethylamino-5-(4-hydroxy-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-hydroxyphenyl)-, 1,1-dioxide, (4R,5R)-rel-1-Benzothiepin-4-ol, 3,3-dibutyl-7-(dimethylamino)-2,3,4,5-tetrahydro-5-(4-hydroxyphenyl)-, 1,1-dioxide, cis-
이름 더 보기
3,3-Dibutyl-7-(dimethylamino)-1,1-dioxido-4-hydroxy-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydrobenzothiepine, (4R,5R)-3,3-Dibutyl-7-(dimethylamino)-1,1-dioxido-4-hydroxy-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydrobenzothiepine, (4R,5R)-rel-
데이터베이스 식별자
- CAS
197373-43-6、228113-65-3- PubChem CID
- 10115455
- ChEMBL
CHEMBL194461- UNII
- 79Z2NWH8AZ、FFN7E7444L
물성
구조 계산 물성
- XLogP
- 5.9
- 극성 표면적
- 86.2 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 32
- 형식 전하
- 0
- 복잡도
- 672
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