1,1-Dimethylethyl 1-[2-(butyloxy)-2-oxoethyl]-6-(5-{3-chloro-4-[(1-methylethyl)oxy]phenyl}-1,2,4-oxadiazol-3-yl)-5-methyl-3,4-dihydro-2(1H)-isoquinolinecarboxylate
기본 정보
- 표준 SMILES
CCCCOC(=O)CC1c2ccc(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)c(C)c2CCN1C(=O)OC(C)(C)C- InChIKey
RCIKEKJECUSDOS-UHFFFAOYSA-N- 분자식
- C32H40ClN3O6
- 평균 분자량
- 598.1 g/mol
- 단동위원소 질량
- 597.2605637
이름 및 식별자
- 우선 이름
- 1,1-Dimethylethyl 1-[2-(butyloxy)-2-oxoethyl]-6-(5-{3-chloro-4-[(1-methylethyl)oxy]phenyl}-1,2,4-oxadiazol-3-yl)-5-methyl-3,4-dihydro-2(1H)-isoquinolinecarboxylate
- IUPAC
- tert-butyl 1-(2-butoxy-2-oxoethyl)-6-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
이름 및 동의어
SCHEMBL3755317RCIKEKJECUSDOS-UHFFFAOYSA-N1,1-Dimethylethyl 1-[2-(butyloxy)-2-oxoethyl]-6-(5-{3-chloro-4-[(1-methylethyl)oxy]phenyl}-1,2,4-oxadiazol-3-yl)-5-methyl-3,4-dihydro-2(1H)-isoquinolinecarboxylate
데이터베이스 식별자
- PubChem CID
- 59591075
물성
구조 계산 물성
- XLogP
- 7.1
- 극성 표면적
- 104 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 42
- 형식 전하
- 0
- 복잡도
- 900
관련 반응
3건
화합물 노트
불러오는 중…