Cp-195543
기본 정보
- CAS
204981-48-6- 표준 SMILES
O=C(O)c1ccc(C(F)(F)F)cc1-c1ccc2c(c1)OC[C@H](Cc1ccccc1)[C@H]2O- InChIKey
NZQDWKCNBOELAI-KSFYIVLOSA-N- 분자식
- C24H19F3O4
- 평균 분자량
- 428.4 g/mol
- 단동위원소 질량
- 428.12354357
개요
CP-195,543 has been used in trials studying the treatment of Arthritis, Rheumatoid.
이름 및 식별자
- 우선 이름
- Cp-195543
- IUPAC
- 2-[(3S,4R)-3-benzyl-4-hydroxy-3,4-dihydro-2H-chromen-7-yl]-4-(trifluoromethyl)benzoic acid
- 영어명
- CP-195543
- 분자식
- C24H19F3O4
- 분자량
- 428.4
이름 및 동의어
CP-195543204981-48-6CP-195,543YB1F0V77MKCP 195543Benzoic acid, 2-((3S,4R)-3,4-dihydro-4-hydroxy-3-(phenylmethyl)-2H-1-benzopyran-7-yl)-4-(trifluoromethyl)-CP1955432-((3S,4R)-4-hydroxy-3-(phenylmethyl)chroman-7-yl)-4-(trifluoromethyl)benzoic acid2-[(3S,4R)-4-hydroxy-3-(phenylmethyl)chroman-7-yl]-4-(trifluoromethyl)benzoic acidRefChem:1283132-((3S,4R)-3-benzyl-4-hydroxy-3,4-dihydro-2H-1-benzopyran-7-yl)-4-(trifluoromethyl)benzoic acidUNII-YB1F0V77MK
이름 더 보기
Benzoic acid, 2-[(3S,4R)-3,4-dihydro-4-hydroxy-3-(phenylmethyl)-2H-1-benzopyran-7-yl]-4-(trifluoromethyl)-
CHEMBL3018292-[(3S,4R)-3-benzyl-4-hydroxy-3,4-dihydro-2H-chromen-7-yl]-4-(trifluoromethyl)benzoic acid2-(3-benzyl-4-hydroxy-chroman-7-yl)-4-trifluoromethyl-benzoic acidSCHEMBL896066GTPL6155orb1697708SCHEMBL29468894BDBM50215854
데이터베이스 식별자
- CAS
204981-48-6- PubChem CID
- 9823886
- ChEMBL
CHEMBL301829- UNII
- YB1F0V77MK
- Nikkaji
- J974.045G
물성
구조 계산 물성
- XLogP
- 5.1
- 극성 표면적
- 66.8 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 31
- 형식 전하
- 0
- 복잡도
- 618
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
물리화학적 성질
- 끓는 점
- 553.2 · 553.2±50.0 °C(Predicted)
- 밀도
- 1.364 · 1.364±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 3.36 · 3.36±0.36(Predicted)
화학 및 산업
약리 정보
Metabolism/MetabolitesCP-195543 has known human metabolites that include M3 and M1 and M2.
관련 반응
6건
화합물 노트
불러오는 중…