기본 정보
- CAS
331944-57-1- 표준 SMILES
COc1ccc2c(c1)N(C(=O)CSc1nc3ccccc3o1)C(C)(C)c1ssc(=S)c1-2- InChIKey
UTGGSGRDTIBUEE-UHFFFAOYSA-N- 분자식
- C22H18N2O3S4
- 평균 분자량
- 486.7 g/mol
이름 및 식별자
- 우선 이름
- 5-[(1,3-benzoxazol-2-ylsulfanyl)acetyl]-7-methoxy-4,4-dimethyl-4,5-dihydro-1H-[1,2]dithiolo[3,4-c]quinoline-1-thione
- IUPAC
- 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(7-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
- 영어명
- 5-[(1,3-benzoxazol-2-ylsulfanyl)acetyl]-7-methoxy-4,4-dimethyl-4,5-dihydro-1H-[1,2]dithiolo[3,4-c]quinoline-1-thione
- 분자식
- C22H18N2O3S4
- 분자량
- 486.65
이름 및 동의어
5-[(1,3-benzoxazol-2-ylsulfanyl)acetyl]-7-methoxy-4,4-dimethyl-4,5-dihydro-1H-[1,2]dithiolo[3,4-c]quinoline-1-thioneOprea1_250002Oprea1_454954GNF-Pf-4623CHEMBL585033STK871017AKOS0006182902-(1,3-benzoxazol-2-ylsulfanyl)-1-(7-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanoneST50236951AK-968/11658555SR-01000465485SR-01000465485-1
이름 더 보기
Ethanone, 2-(2-benzoxazolylthio)-1-(1,4-dihydro-7-methoxy-4,4-dimethyl-1-thioxo-5H-[1,2]dithiolo[3,4-c]quinolin-5-yl)-
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(7-methoxy-4,4-dimethyl-1-thioxo-1,4-dihydro-5H-[1,2]dithiolo[3,4-c]quinolin-5-yl)ethanone2-(1,3-BENZOXAZOL-2-YLSULFANYL)-1-{7-METHOXY-4,4-DIMETHYL-1-SULFANYLIDENE-1H,4H,5H-[1,2]DITHIOLO[3,4-C]QUINOLIN-5-YL}ETHAN-1-ONE2-(benzo[d]oxazol-2-ylthio)-1-(7-methoxy-4,4-dimethyl-1-thioxo-1H-[1,2]dithiolo[3,4-c]quinolin-5(4H)-yl)ethanone2-benzoxazol-2-ylthio-1-(7-methoxy-4,4-dimethyl-1-thioxo(4,5-dihydro-1,2-dithi oleno[5,4-c]quinolin-5-yl))ethan-1-one
물성
구조 계산 물성
- XLogP
- 4.7
- 극성 표면적
- 164 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 31
- 형식 전하
- 0
- 복잡도
- 789
물리화학적 성질
- 끓는 점
- 737.8 · 737.8±70.0 °C(Predicted)
- 밀도
- 1.53 · 1.53±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 0.76 · 0.76±0.10(Predicted)
화학 및 산업
공급사3 곳
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