1,1-Dimethylethyl 6-(5-{3-cyano-4-[(1-methylethyl)oxy]phenyl}-1,2,4-oxadiazol-3-yl)-1-[4-(ethyloxy)-4-oxobutyl]-5-methyl-3,4-dihydro-2(1H)-isoquinolinecarboxylate
기본 정보
- 표준 SMILES
CCOC(=O)CCCC1c2ccc(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)c(C)c2CCN1C(=O)OC(C)(C)C- InChIKey
FYFRSTQMLKCRQF-UHFFFAOYSA-N- 분자식
- C33H40N4O6
- 평균 분자량
- 588.7 g/mol
이름 및 식별자
- 우선 이름
- 1,1-Dimethylethyl 6-(5-{3-cyano-4-[(1-methylethyl)oxy]phenyl}-1,2,4-oxadiazol-3-yl)-1-[4-(ethyloxy)-4-oxobutyl]-5-methyl-3,4-dihydro-2(1H)-isoquinolinecarboxylate
- IUPAC
- tert-butyl 6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-ethoxy-4-oxobutyl)-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
이름 및 동의어
SCHEMBL3757708FYFRSTQMLKCRQF-UHFFFAOYSA-N1,1-Dimethylethyl 6-(5-{3-cyano-4-[(1-methylethyl)oxy]phenyl}-1,2,4-oxadiazol-3-yl)-1-[4-(ethyloxy)-4-oxobutyl]-5-methyl-3,4-dihydro-2(1H)-isoquinolinecarboxylate
데이터베이스 식별자
- PubChem CID
- 59591095
물성
구조 계산 물성
- XLogP
- 6
- 극성 표면적
- 128 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 43
- 형식 전하
- 0
- 복잡도
- 992
관련 반응
3건
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