기본 정보
- 표준 SMILES
CC(O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1cc(C=O)on1- InChIKey
BRBXESAAAUDGPO-UHFFFAOYSA-N- 분자식
- C20H15FN4O5
- 평균 분자량
- 410.4 g/mol
이름 및 식별자
- 우선 이름
- 9-Fluoro-10-(3-(5-formylisoxazol-3-yl)-3-hydroxybut-1-yn-1-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepine-2-carboxamide
- IUPAC
- 9-fluoro-10-[3-(5-formyl-1,2-oxazol-3-yl)-3-hydroxybut-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
이름 및 동의어
CHEMBL3696601SCHEMBL15192440BRBXESAAAUDGPO-UHFFFAOYSA-NBDBM158826US9034866, 301(+/-)-9-fluoro-10-(3-(5-formylisoxazol-3-yl)-3-hydroxybut-1-yn-1-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepine-2-carboxamide9-fluoro-10-(3-(5-formylisoxazol-3-yl)-3-hydroxybut-1-yn-1-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d ][1,4]oxazepine-2-carboxamide9-fluoro-10-(3-(5-formylisoxazol-3-yl)-3-hydroxybut-1-yn-1-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepine-2-carboxamide9-fluoro-10-(3-(5-formylisoxazole-3-yl)-3-hydroxybut-1-yn-1-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d ][1,4]oxazepine-2-carboxamide9-fluoro-10-(3-(5-formylisoxazole-3-yl)-3-hydroxybut-1-yn-1-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepine-2-carboxamide
데이터베이스 식별자
- PubChem CID
- 86693232
- ChEMBL
CHEMBL3696601
물성
구조 계산 물성
- XLogP
- 0.3
- 극성 표면적
- 133 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 756
관련 반응
4건
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