alpha-(3,4-Dimethoxyphenyl)-1,3-dihydro-5-hydroxy-6-methoxy-alpha-[(4-methylphenyl)thio]-2H-isoindole-2-heptanenitrile

HCID 10530307

기본 정보

표준 SMILES
COc1cc2c(cc1O)CN(CCCCCC(C#N)(Sc1ccc(C)cc1)c1ccc(OC)c(OC)c1)C2
InChIKey
UJJKCMUVGUGTQF-UHFFFAOYSA-N
분자식
C31H36N2O4S
평균 분자량
532.7 g/mol

이름 및 식별자

우선 이름
alpha-(3,4-Dimethoxyphenyl)-1,3-dihydro-5-hydroxy-6-methoxy-alpha-[(4-methylphenyl)thio]-2H-isoindole-2-heptanenitrile
IUPAC
2-(3,4-dimethoxyphenyl)-7-(5-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile

이름 및 동의어

CHEMBL66163SCHEMBL8794624UJJKCMUVGUGTQF-UHFFFAOYSA-Nalpha-(3,4-Dimethoxyphenyl)-1,3-dihydro-5-hydroxy-6- methoxy-alpha-[(4-methylphenyl)thio]-2H-isoindole-2-heptanenitrilealpha-(3,4-Dimethoxyphenyl)-1,3-dihydro-5-hydroxy-6-methoxy-alpha-[(4-methylphenyl)thio]-2H-isoindole-2-heptanenitrile

데이터베이스 식별자

PubChem CID
10530307
ChEMBL
CHEMBL66163

물성

구조 계산 물성

XLogP
6.2
극성 표면적
100 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
7
회전 가능 결합 수
12
무거운 원자 수
38

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8건

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