기본 정보
- CAS
332074-00-7- 표준 SMILES
COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccc2c(c1)OCO2- InChIKey
FFINQIADAZZAMM-UHFFFAOYSA-N- 분자식
- C21H17NO4S3
- 평균 분자량
- 443.6 g/mol
- 단동위원소 질량
- 443.03197154
이름 및 식별자
- 우선 이름
- 1,3-benzodioxol-5-yl(8-methoxy-4,4-dimethyl-1-thioxo-1,4-dihydro-5H-[1,2]dithiolo[3,4-c]quinolin-5-yl)methanone
- IUPAC
- 1,3-benzodioxol-5-yl-(8-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone
- 영어명
- 1,3-benzodioxol-5-yl(8-methoxy-4,4-dimethyl-1-thioxo-1,4-dihydro-5H-[1,2]dithiolo[3,4-c]quinolin-5-yl)methanone
- 분자식
- C21H17NO4S3
- 분자량
- 443.56
이름 및 동의어
ZINC6801781,3-benzodioxol-5-yl(8-methoxy-4,4-dimethyl-1-thioxo-1,4-dihydro-5H-[1,2]dithiolo[3,4-c]quinolin-5-yl)methanoneMFCD01543022STK035752ZINC00680178AKOS0006201401,3-benzodioxol-5-yl-(8-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanoneZINC000000680178ST50338239AN-512/12673050COc1ccc2c(c1)c1c(=S)ssc1C(N2C(=O)c1ccc2c(c1)OCO2)(C)C13BENZODIOXOL5YL(8METHOXY44DIMETHYL1SULFANYLIDENEDITHIOLO(34C)QUINOLIN5YL)METHANONE
이름 더 보기
Methanone, 1,3-benzodioxol-5-yl(1,4-dihydro-8-methoxy-4,4-dimethyl-1-thioxo-5H-[1,2]dithiolo[3,4-c]quinolin-5-yl)-
CC1(C2=C(C3=C(N1C(=O)C4=CC5=C(C=C4)OCO5)C=CC(=C3)OC)C(=S)SS2)C13BENZODIOXOL5YL(8METHOXY44DIMETHYL1THIOXO14DIHYDRO5H(12)DITHIOLO(34C)QUINOLIN5YL)METHANONE2H-benzo[3,4-d]1,3-dioxolen-5-yl 8-methoxy-4,4-dimethyl-1-thioxo(4,5-dihydro-1 ,2-dithioleno[5,4-c]quinolin-5-yl) ketone2HBENZO(34D)13DIOXOLEN5YL8METHOXY44DIMETHYL1THIOXO(45DIHYDRO12DITHIOLENO(54C)QUINOLIN5YL)KETONE5(13BENZODIOXOL5YLCARBONYL)8METHOXY44DIMETHYL45DIHYDRO1H(12)DITHIOLO(34C)QUINOLINE1THIONE5-(1,3-benzodioxol-5-ylcarbonyl)-8-methoxy-4,4-dimethyl-4,5-dihydro-1H-[1,2]dithiolo[3,4-c]quinoline-1-thionebenzo(d)(13)dioxol5yl(8methoxy44dimethyl1thioxo1H(12)dithiolo(34c)quinolin5(4H)yl)methanonebenzo[d][1,3]dioxol-5-yl(8-methoxy-4,4-dimethyl-1-thioxo-1H-[1,2]dithiolo[3,4-c]quinolin-5(4H)-yl)methanone
물성
구조 계산 물성
- XLogP
- 3.8
- 극성 표면적
- 131 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 29
- 형식 전하
- 0
- 복잡도
- 754
물리화학적 성질
- 끓는 점
- 670.9 · 670.9±65.0 °C(Predicted)
- 밀도
- 1.54 · 1.54±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- -1.95 · -1.95±0.40(Predicted)
화학 및 산업
공급사4 곳
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