기본 정보
- CAS
855473-48-2- 표준 SMILES
COC(=O)c1ccccc1CC[C@@H](SC(C)=O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1- InChIKey
OLEVDBNQPJEHSH-BVEXFFHSSA-N- 분자식
- C30H26ClNO3S
- 평균 분자량
- 516 g/mol
- 단동위원소 질량
- 515.1321926
이름 및 식별자
- 우선 이름
- Methyl 2-[(3R)-3-acetylsulfanyl-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate
- IUPAC
- methyl 2-[(3R)-3-acetylsulfanyl-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate
- 영어명
- methyl 2-[(3R)-3-(acetylsulfanyl)-3-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}propyl]benzoate
- 분자식
- C30H26ClNO3S
- 분자량
- 516.05
이름 및 동의어
855473-48-2Methyl 2-[(3R)-3-acetylsulfanyl-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate(R,E)-Methyl 2-(3-(acetylthio)-3-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)propyl)benzoate2-[(3R)-3-(Acetylthio)-3-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]propyl]-Benzoic Acid Methyl EsterMontelukast Impurity 13SCHEMBL1133402(R,E)-Methyl2-(3-(acetylthio)-3-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)propyl)benzoatemethyl (R,E)-2-(3-(acetylthio)-3-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)propyl)benzoatemethyl 2-[(3R)-3-(acetylsulfanyl)-3-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}propyl]benzoateBenzoic acid, 2-[(3R)-3-(acetylthio)-3-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]propyl]-, methyl ester
데이터베이스 식별자
- CAS
855473-48-2- PubChem CID
- 11720482
- EC Number
- 694-987-0
물성
구조 계산 물성
- XLogP
- 7.6
- 극성 표면적
- 81.6 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 36
- 형식 전하
- 0
- 복잡도
- 760
화학 및 산업
공급사1 곳
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