기본 정보
- 표준 SMILES
CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C(O)c4cccc[n+]4[O-])c(OC)c2)CCN3CC(C)C)cc1- InChIKey
NTSBSJYMWSWWEI-UHFFFAOYSA-N- 분자식
- C40H47N3O6
- 평균 분자량
- 665.8 g/mol
이름 및 식별자
- 우선 이름
- 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[hydroxy-(1-oxidopyridin-1-ium-2-yl)methyl]-3-methoxy-phenyl]-1-isobutyl-2,3-dihydro-1-benzazepine-4-carboxamide
- IUPAC
- 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[hydroxy-(1-oxidopyridin-1-ium-2-yl)methyl]-3-methoxyphenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide
이름 및 동의어
SCHEMBL5659039NTSBSJYMWSWWEI-UHFFFAOYSA-N1H-1-Benzazepine-4-carboxamide, 7-[4-(2-butoxyethoxy)phenyl]-2,3-dihydro-N-[4-[hydroxy(1-oxido-2-pyridinyl)methyl]-3-methoxyphenyl]-1-(2-methylpropyl)-7-[4-(2-butoxyethoxy)phenyl]-N-[4-[hydroxy(1-oxidopyridin-2-yl)methyl]-3-methoxyphenyl]-1-isobutyl-2,3-dihydro-1H-1-benzazepine-4-carboxamide7-[4-(2-butoxyethoxy)phenyl]-N-[4-[hydroxy-(1-oxidopyridin-1-ium-2-yl)methyl]-3-methoxy-phenyl]-1-isobutyl-2,3-dihydro-1-benzazepine-4-carboxamide
데이터베이스 식별자
- PubChem CID
- 3013423
- Nikkaji
- J2.059.062I
물성
구조 계산 물성
- XLogP
- 6.8
- 극성 표면적
- 106 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 15
- 무거운 원자 수
- 49
- 형식 전하
- 0
- 복잡도
- 1,020
관련 반응
1건
화합물 노트
불러오는 중…