기본 정보
- CAS
331973-28-5- 표준 SMILES
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)Cc3cccc4ccccc34)c3cc(C)ccc32)S1- InChIKey
VUFAOCNMEHVDEL-UHFFFAOYSA-N- 분자식
- C31H27NO5S3
- 평균 분자량
- 589.8 g/mol
- 단동위원소 질량
- 589.10513648
이름 및 식별자
- 우선 이름
- Dimethyl 2-[2,2,7-trimethyl-1-(2-naphthalen-1-ylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
- IUPAC
- dimethyl 2-[2,2,7-trimethyl-1-(2-naphthalen-1-ylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
- 영어명
- dimethyl 2-(2,2,7-trimethyl-1-(1-naphthylacetyl)-3-thioxo-2,3-dihydro-4(1H)-quinolinylidene)-1,3-dithiole-4,5-dicarboxylate
- 분자식
- C31H27NO5S3
- 분자량
- 589.74
이름 및 동의어
dimethyl 2-(2,2,7-trimethyl-1-(1-naphthylacetyl)-3-thioxo-2,3-dihydro-4(1H)-quinolinylidene)-1,3-dithiole-4,5-dicarboxylateSTK320600AKOS000618047dimethyl 2-[2,2,7-trimethyl-1-(2-naphthalen-1-ylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylateAG-690/11838229dimethyl 2-(2,2,7-trimethyl-1-(2-(naphthalen-1-yl)acetyl)-3-thioxo-2,3-dihydroquinolin-4(1H)-ylidene)-1,3-dithiole-4,5-dicarboxylatedimethyl 2-[2,2,7-trimethyl-1-(naphthalen-1-ylacetyl)-3-thioxo-2,3-dihydroquinolin-4(1H)-ylidene]-1,3-dithiole-4,5-dicarboxylate1,3-Dithiole-4,5-dicarboxylic acid, 2-[2,3-dihydro-2,2,7-trimethyl-1-[2-(1-naphthalenyl)acetyl]-3-thioxo-4(1H)-quinolinylidene]-, 4,5-dimethyl ester
데이터베이스 식별자
- CAS
331973-28-5- PubChem CID
- 3116560
물성
구조 계산 물성
- XLogP
- 6.6
- 극성 표면적
- 156 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 40
- 형식 전하
- 0
- 복잡도
- 1,110
물리화학적 성질
- 끓는 점
- 756.8 · 756.8±70.0 °C(Predicted)
- 밀도
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- -1.82 · -1.82±0.40(Predicted)
화학 및 산업
공급사2 곳
PHARMEKS Ltd.[email protected]
SPECS[email protected]
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