2-[2-(3-chloro-4-methoxy-phenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one

HCID 54697169

기본 정보

표준 SMILES
COc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nncn3C)C(=O)O2)cc1Cl
InChIKey
FAQUYEMCGKRNGQ-UHFFFAOYSA-N
분자식
C22H26ClN3O4S
평균 분자량
464 g/mol
단동위원소 질량
463.1332552

이름 및 식별자

우선 이름
2-[2-(3-chloro-4-methoxy-phenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
IUPAC
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one

이름 및 동의어

SCHEMBL3988977FAQUYEMCGKRNGQ-UHFFFAOYSA-N2-[2-(3-chloro-4-methoxy-phenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-4-hydroxy-3-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-5,6-dihydro-2H-pyran-2-one

데이터베이스 식별자

PubChem CID
54697169
ChEMBL
CHEMBL215007

물성

구조 계산 물성

XLogP
4.8
극성 표면적
112 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
7
회전 가능 결합 수
7
무거운 원자 수
31

관련 반응

4건

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