기본 정보
- CAS
498534-80-8- 표준 SMILES
C=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2cccc(Cl)c2C)=C(C#N)C1c1ccccc1C(F)(F)F- InChIKey
DSVYFLQSHXBHHU-UHFFFAOYSA-N- 분자식
- C27H23ClF3N3O3S
- 평균 분자량
- 562 g/mol
이름 및 식별자
- 우선 이름
- Allyl 6-{[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl}-5-cyano-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
- IUPAC
- prop-2-enyl 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
- 영어명
- allyl 6-{[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl}-5-cyano-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
- 분자식
- C27H23ClF3N3O3S
- 분자량
- 562
이름 및 동의어
allyl 6-{[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl}-5-cyano-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylateAE-848/41151046STK885559AKOS005632582prop-2-enyl 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylateallyl 6-((2-((3-chloro-2-methylphenyl)amino)-2-oxoethyl)thio)-5-cyano-2-methyl-4-(2-(trifluoromethyl)phenyl)-1,4-dihydropyridine-3-carboxylateprop-2-en-1-yl 6-({2-[(3-chloro-2-methylphenyl)amino]-2-oxoethyl}sulfanyl)-5-cyano-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate3-Pyridinecarboxylic acid, 6-[[2-[(3-chloro-2-methylphenyl)amino]-2-oxoethyl]thio]-5-cyano-1,4-dihydro-2-methyl-4-[2-(trifluoromethyl)phenyl]-, 2-propen-1-yl ester
데이터베이스 식별자
- CAS
498534-80-8
물성
구조 계산 물성
- XLogP
- 6.2
- 극성 표면적
- 117 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 38
- 형식 전하
- 0
- 복잡도
- 1,040
물리화학적 성질
- 끓는 점
- 668.7 · 668.7±55.0 °C(Predicted)
- 밀도
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 13.29 · 13.29±0.70(Predicted)
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