기본 정보
- CAS
313379-53-2- 표준 SMILES
CCOC(=O)C1=C(C)NC(SCC(=O)c2ccc(F)cc2)=C(C#N)C1c1cccs1- InChIKey
XSRBQLDNHCCBJF-UHFFFAOYSA-N- 분자식
- C22H19FN2O3S2
- 평균 분자량
- 442.5 g/mol
- 단동위원소 질량
- 442.08211298
이름 및 식별자
- 우선 이름
- Ethyl 5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
- IUPAC
- ethyl 5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
- 영어명
- ethyl 5-cyano-6-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-2-methyl-4-(2-thienyl)-1,4-dihydro-3-pyridinecarboxylate
- 분자식
- C22H19FN2O3S2
- 분자량
- 442.53
이름 및 동의어
313379-53-2ethyl 5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylateOprea1_511814AM-807/13059540AKOS003679944ST51061984ethyl 5-cyano-6-((2-(4-fluorophenyl)-2-oxoethyl)thio)-2-methyl-4-(thiophen-2-yl)-1,4-dihydropyridine-3-carboxylateethyl 5-cyano-6-[2-(4-fluorophenyl)-2-oxoethylthio]-2-methyl-4-(2-thienyl)-1,4 -dihydropyridine-3-carboxylateethyl 5-cyano-6-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-2-methyl-4-(2-thienyl)-1,4-dihydro-3-pyridinecarboxylate3-Pyridinecarboxylic acid, 5-cyano-6-[[2-(4-fluorophenyl)-2-oxoethyl]thio]-1,4-dihydro-2-methyl-4-(2-thienyl)-, ethyl ester
데이터베이스 식별자
- CAS
313379-53-2- PubChem CID
- 4024103
물성
구조 계산 물성
- XLogP
- 4.4
- 극성 표면적
- 133 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 793
물리화학적 성질
- 끓는 점
- 604.9 · 604.9±55.0 °C(Predicted)
- 밀도
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- -0.09 · -0.09±0.70(Predicted)
화학 및 산업
공급사3 곳
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