기본 정보
- CAS
305362-11-2- 표준 SMILES
CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(C)n(-c4ccc(C)cc4)c3C)c(=O)n2C1c1ccc(Cl)cc1- InChIKey
RRFHYOZWCRZYIT-UHFFFAOYSA-N- 분자식
- C30H28ClN3O3S
- 평균 분자량
- 546.1 g/mol
- 단동위원소 질량
- 545.1539906
이름 및 식별자
- 우선 이름
- ethyl 5-(4-chlorophenyl)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
- IUPAC
- ethyl 5-(4-chlorophenyl)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
- 영어명
- ethyl 5-(4-chlorophenyl)-2-{[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]methylene}-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
- 분자식
- C30H28ClN3O3S
- 분자량
- 546.08
이름 및 동의어
ZINC08407837(Z)-ethyl 5-(4-chlorophenyl)-2-((2,5-dimethyl-1-(p-tolyl)-1H-pyrrol-3-yl)methylene)-7-methyl-3-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxylateethyl 5-(4-chlorophenyl)-2-{[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]methylene}-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate5H-Thiazolo[3,2-a]pyrimidine-6-carboxylic acid, 5-(4-chlorophenyl)-2-[[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]methylene]-2,3-dihydro-7-methyl-3-oxo-, ethyl ester
데이터베이스 식별자
- CAS
305362-11-2- PubChem CID
- 3724177
물성
구조 계산 물성
- XLogP
- 6.7
- 극성 표면적
- 89.2 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 38
- 형식 전하
- 0
- 복잡도
- 1,030
물리화학적 성질
- 끓는 점
- 670.017 · 670.017±65.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.303 · 1.303±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 산도 계수 (pKa)
- -4.567 · -4.567±0.70(predicted)
화학 및 산업
공급사2 곳
Interbioscreen Ltd.[email protected]
SPECS[email protected]
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