기본 정보
- CAS
158102-93-3- 표준 SMILES
COc1ccc(NS(=O)(=O)C(F)(F)F)cc1C[C@@H]1COc2ccc(OCc3nc4cc(F)c(F)cc4s3)cc2[C@@H]1O- InChIKey
OFYJBLBCZNRWLC-DLUDVSRJSA-N- 분자식
- C26H21F5N2O6S2
- 평균 분자량
- 616.6 g/mol
- 단동위원소 질량
- 616.07611955
개요
a cysteinyl LT(1) receptor antagonist; structure in first source
이름 및 식별자
- 우선 이름
- CP-199331
- IUPAC
- N-[3-[[(3R,4R)-6-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4-methoxyphenyl]-1,1,1-trifluoromethanesulfonamide
이름 및 동의어
CP-1993314C56UDD35JCP-199,331158102-93-3CP 199331RefChem:128282CP 199,331CHEMBL96224orb2814980SCHEMBL8889678BDBM50081533NS00116457
이름 더 보기
T202731METHANESULFONAMIDE, N-(3-(((3R,4R)-6-((5,6-DIFLUORO-2-BENZOTHIAZOLYL)METHOXY)-3,4-DIHYDRO-4-HYDROXY-2H-1-BENZOPYRAN-3-YL)METHYL)-4-METHOXYPHENYL)-1,1,1-TRIFLUORO-N-(3-(((3R,4R)-6-((5,6-DIFLUORO-2-BENZOTHIAZOLYL)METHOXY)-3,4-DIHYDRO-4-HYDROXY-2H-1-BENZOPYRAN-3-YL)METHYL)-4-METHOXYPHENYL)-1,1,1-TRIFLUOROMETHANESULFONAMIDEN-[3-[[(3R,4R)-6-[(5,6-Difluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4-methoxyphenyl]-1,1,1-trifluoromethanesulfonamideN-{3-[(3R,4R)-6-(5,6-Difluoro-benzothiazol-2-ylmethoxy)-4-hydroxy-chroman-3-ylmethyl]-4-methoxy-phenyl}-C,C,C-trifluoro-methanesulfonamide
데이터베이스 식별자
- CAS
158102-93-3- PubChem CID
- 9895247
- ChEMBL
CHEMBL96224- UNII
- 4C56UDD35J
- Nikkaji
- J1.185.771J
물성
구조 계산 물성
- XLogP
- 5.3
- 극성 표면적
- 144 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 14
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 41
- 형식 전하
- 0
- 복잡도
- 990
화학 및 산업
약리 정보
Metabolism/MetabolitesCp-199331 has known human metabolites that include N-[3-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4-hydroxyphenyl]-1,1,1-trifluoromethanesulfonamide.
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…