4-(2-{4-[2-(4-Methyl-1-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-(methyloxy)ethyl]piperazin-1-yl}ethyl)-2-(methyloxy)benzonitrile
기본 정보
- 표준 SMILES
COc1cc(CCN2CCN(CC(OC)c3ccc4c(c3C)COC4=O)CC2)ccc1C#N- InChIKey
YKMBLNOHJFYUHE-UHFFFAOYSA-N- 분자식
- C26H31N3O4
- 평균 분자량
- 449.5 g/mol
이름 및 식별자
- 우선 이름
- 4-(2-{4-[2-(4-Methyl-1-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-(methyloxy)ethyl]piperazin-1-yl}ethyl)-2-(methyloxy)benzonitrile
- IUPAC
- 2-methoxy-4-[2-[4-[2-methoxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile
이름 및 동의어
CHEMBL3612800SCHEMBL2894170YKMBLNOHJFYUHE-UHFFFAOYSA-NBDBM501168254-(2-{4-[2 (4 methyl-1-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-(methyloxy)ethyl]piperazin-1-yl}ethyl)-2-(methyloxy)benzonitrile4-(2-{4-[2-(4-methyl-1-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-(methyloxy)ethyl]piperazin-1-yl}ethyl)-2-(methyloxy)benzonitrile4-(2-{4-[2-(4-methyl-1-oxo-1,3-dihydro-2-benzofuran-5yl)-2-(methyloxy)ethyl]piperazin-1-yl}ethyl)-2-(methyloxy)benzonitrile
데이터베이스 식별자
- PubChem CID
- 49801043
- ChEMBL
CHEMBL3612800
물성
구조 계산 물성
- XLogP
- 2.9
- 극성 표면적
- 75 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 33
- 형식 전하
- 0
- 복잡도
- 701
관련 반응
2건
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