기본 정보
- CAS
667913-30-6- 표준 SMILES
COc1ccc(-c2c(C#N)c(SCC(=O)N3CCCCCC3)nc3c2C(=O)CC(C)(C)C3)cc1- InChIKey
FTBHMFUAPSIOBF-UHFFFAOYSA-N- 분자식
- C27H31N3O3S
- 평균 분자량
- 477.6 g/mol
이름 및 식별자
- 우선 이름
- 2-[2-(Azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
- IUPAC
- 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
- 영어명
- 2-{[2-(1-azepanyl)-2-oxoethyl]sulfanyl}-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-3-quinolinecarbonitrile
- 분자식
- C27H31N3O3S
- 분자량
- 477.62
이름 및 동의어
667913-30-6F3394-02742-{[2-(azepan-1-yl)-2-oxoethyl]sulfanyl}-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile2-((2-(azepan-1-yl)-2-oxoethyl)thio)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrileSMSSF-0027289AKOS000812096AQ-750/41791788Z2750238482-[2-(1-azepanyl)-2-oxoethylthio]-4-(p-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-3-quinolinecarbonitrile2-{[2-(1-azepanyl)-2-oxoethyl]sulfanyl}-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-3-quinolinecarbonitrile3-Quinolinecarbonitrile, 2-[[2-(hexahydro-1H-azepin-1-yl)-2-oxoethyl]thio]-5,6,7,8-tetrahydro-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-
데이터베이스 식별자
- CAS
667913-30-6
물성
구조 계산 물성
- XLogP
- 4.7
- 극성 표면적
- 109 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 34
- 형식 전하
- 0
- 복잡도
- 777
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