기본 정보
- 표준 SMILES
COc1cc(N(CCOc2ccccc2C)C(=O)C(F)(F)F)ccc1C(=O)N1CCCC(CC(=O)N2CCN(C)CC2)c2cc(Cl)ccc21- InChIKey
UDEIHALUHMGHOR-UHFFFAOYSA-N- 분자식
- C36H40ClF3N4O5
- 평균 분자량
- 701.2 g/mol
- 단동위원소 질량
- 700.2639326
이름 및 식별자
- 우선 이름
- 7-chloro-5-[(4-methyl-1-piperazinyl)carbonylmethyl]-1-[2-methoxy-4-[N-[2-(2-methylphenoxy)ethyl]-N-trifluoroacetylamino]benzoyl]-2,3,4,5-tetrahydro-1H-benzazepine
- IUPAC
- N-[4-[7-chloro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2,2,2-trifluoro-N-[2-(2-methylphenoxy)ethyl]acetamide
이름 및 동의어
7-chloro-5-[(4-methyl-1-piperazinyl)carbonylmethyl]-1-[2-methoxy-4-[N-[2-(2-methylphenoxy)ethyl]-N-trifluoroacetylamino]benzoyl]-2,3,4,5-tetrahydro-1H-benzazepine7-chloro-5-[(4-methyl-1-piperazinyl)carbonylmethyl]-1-[2-methoxy-4-{N-[2-(2-methylphenoxy)ethyl]-N-trifluoroacetylamino}benzoyl]-2,3,4,5-tetrahydro-1H-benzazepineSCHEMBL70222247-chloro-5-[(4-methyl-1-piperazinyl)carbonyl-methyl]-1-[2-methoxy-4-{N-[2-(2-methylphenoxy)ethyl]-N-trifluoroacetylamino}-benzoyl]-2,3,4,5-tetrahydro-1H-benzazepine7-chloro-5-[(4-methyl-1-piperazinyl)carbonylmethyl]-1-[2-methoxy-4-{N-[2-(2-methylphenoxy)ethyl]-N-trifluoroacetylamino}-benzoyl]-2,3,4,5-tetrahydro-1H-benzazepine
데이터베이스 식별자
- PubChem CID
- 18001098
물성
구조 계산 물성
- XLogP
- 5.8
- 극성 표면적
- 82.6 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 49
- 형식 전하
- 0
- 복잡도
- 1,120
관련 반응
8건
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