기본 정보
- 표준 SMILES
CC(C)(O)c1ccccc1CCC(SCC1(CC(=O)O)CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1- InChIKey
UCHDWCPVSPXUMX-UHFFFAOYSA-N- 분자식
- C35H36ClNO3S
- 평균 분자량
- 586.2 g/mol
- 단동위원소 질량
- 585.2104429
이름 및 식별자
- 우선 이름
- (1-(((1-(3-(2-(7-Chloroquinolin-2-yl)ethenyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)sulfanyl)methyl)cyclopropyl)acetic acid
- IUPAC
- 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
이름 및 동의어
DTXSID50861406(1-{[(1-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}cyclopropyl)acetic acid(1-(((1-(3-(2-(7-Chloroquinolin-2-yl)ethenyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)sulfanyl)methyl)cyclopropyl)acetic acidRefChem:1049227DTXCID50810454cis-Montelukast2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acidrac-Montelukast acidMK0476 (free acid)Montelukast EP impurity GC35H36ClNO3SSCHEMBL130083
이름 더 보기
SCHEMBL29674830TTB74629VIA92727SB19081DB-064253S5783Q27166194(1-{[(1-{3-[2-(7-Chloroquinolin-2-yl)ethen-1-yl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}cyclopropyl)acetic acid
데이터베이스 식별자
- PubChem CID
- 4248
- DTXSID
DTXSID50861406
물성
구조 계산 물성
- XLogP
- 7.7
- 극성 표면적
- 95.7 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 41
- 형식 전하
- 0
- 복잡도
- 891
관련 반응
2건
화합물 노트
불러오는 중…