기본 정보
- CAS
342398-75-8- 표준 SMILES
COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)c2ccc(Br)cc2)=C(C#N)C1c1ccccc1Cl- InChIKey
GRKPQQJYQSCPIH-UHFFFAOYSA-N- 분자식
- C29H23BrClN3O3S
- 평균 분자량
- 608.9 g/mol
- 단동위원소 질량
- 607.0332
이름 및 식별자
- 우선 이름
- 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
- IUPAC
- 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
- 영어명
- 6-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-1,4-dihydro-3-pyridinecarboxamide
- 분자식
- C29H23BrClN3O3S
- 분자량
- 608.93
이름 및 동의어
6-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-1,4-dihydro-3-pyridinecarboxamideAE-848/37018153STK699881AKOS0056071196-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide6-((2-(4-bromophenyl)-2-oxoethyl)thio)-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide6-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide3-Pyridinecarboxamide, 6-[[2-(4-bromophenyl)-2-oxoethyl]thio]-4-(2-chlorophenyl)-5-cyano-1,4-dihydro-N-(2-methoxyphenyl)-2-methyl-
데이터베이스 식별자
- CAS
342398-75-8- PubChem CID
- 4242606
물성
구조 계산 물성
- XLogP
- 6.4
- 극성 표면적
- 117 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 38
- 형식 전하
- 0
- 복잡도
- 1,000
물리화학적 성질
- 끓는 점
- 766.8 · 766.8±60.0 °C(Predicted)
- 밀도
- 1.51 · 1.51±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 13.56 · 13.56±0.70(Predicted)
화학 및 산업
공급사2 곳
PHARMEKS Ltd.[email protected]
SPECS[email protected]
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