alpha-(3,4-Dimethoxvphenyl)-3.4-dihydro-7-hydroxy-6-methoxy-alpha-[(4-methylphenyl)thio]-2(1H)-isoquinolineheptanenitrile
기본 정보
- 표준 SMILES
COc1cc2c(cc1O)CN(CCCCCC(C#N)(Sc1ccc(C)cc1)c1ccc(OC)c(OC)c1)CC2- InChIKey
NZMGWSPYAYXUTJ-UHFFFAOYSA-N- 분자식
- C32H38N2O4S
- 평균 분자량
- 546.7 g/mol
- 단동위원소 질량
- 546.25522887
이름 및 식별자
- 우선 이름
- alpha-(3,4-Dimethoxvphenyl)-3.4-dihydro-7-hydroxy-6-methoxy-alpha-[(4-methylphenyl)thio]-2(1H)-isoquinolineheptanenitrile
- IUPAC
- 2-(3,4-dimethoxyphenyl)-7-(7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile
이름 및 동의어
CHEMBL442368SCHEMBL8792769NZMGWSPYAYXUTJ-UHFFFAOYSA-Nalpha-(3,4-Dimethoxvphenyl)-3.4-dihydro-7-hydroxy-6-methoxy-alpha-[(4-methylphenyl)thio]-2(1H)-isoquinolineheptanenitrilealpha-(3,4-Dimethoxyphenyl)-3,4-dihydro-7-hydroxy-6-methoxy-alpha-[(4-methylphenyl)thio]-2(1H)-isoquinoline-heptanenitrilealpha-(3,4-dimethoxyphenyl)-3,4-dihydro-7-hydroxy-6-methoxy-alpha-[(4-methylphenyl)thio]-2(1H)-isoquinolineheptanenitrile
데이터베이스 식별자
- PubChem CID
- 10721301
- ChEMBL
CHEMBL442368
물성
구조 계산 물성
- XLogP
- 6.7
- 극성 표면적
- 100 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 39
- 형식 전하
- 0
- 복잡도
- 783
관련 반응
8건
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