기본 정보
- CAS
1044277-01-1- 표준 SMILES
CC[C@](O)(c1cn(Cc2ccc3c(-c4cccc(F)c4)cc(=O)oc3c2)nn1)C(F)(F)F- InChIKey
SLVKRMHDMLSUHR-NRFANRHFSA-N- 분자식
- C22H17F4N3O3
- 평균 분자량
- 447.4 g/mol
이름 및 식별자
- 우선 이름
- (S)-4-(3-fluorophenyl)-7-({4-[1-hydroxy-1-(trifluoromethyl)propyl]-1H-1,2,3-triazol-1-yl}methyl)-2H-chromen-2-one
- IUPAC
- 4-(3-fluorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]chromen-2-one
이름 및 동의어
(S)-4-(3-fluorophenyl)-7-({4-[1-hydroxy-1-(trifluoromethyl)propyl]-1H-1,2,3-triazol-1-yl}methyl)-2H-chromen-2-one1044277-01-1(S)-4-(3-Fluorophenyl)-7-[[4-[1-hydroxy-1-(trifluoromethyl)propyl]-1H-1,2,3-triazol-1-yl]methyl]-2H-chromen-2-oneSCHEMBL757893UKD722B79TMK-4118DB-344933(5)-4-(3-fluorophenyl)-7-({4-[1-hydroxy-1-(trifluoromethyl)propyl]-1H-1,2,3-triazol-1-yl}methyl)-2H-chromen-2-one(S)-4-(3-fluorophenyl)-7-((4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1h-1,2,3-triazol-1-yl)methyl)-2h-chromen-2-one2H-1-Benzopyran-2-one, 4-(3-fluorophenyl)-7-[[4-[(1S)-1-hydroxy-1-(trifluoromethyl)propyl]-1H-1,2,3-triazol-1-yl]methyl]-4-(3-Fluorophenyl)-7-[[4-[(1S)-1-hydroxy-1-(trifluoromethyl)propyl]-1H-1,2,3-triazol-1-yl]methyl]-2H-1-benzopyran-2-one
데이터베이스 식별자
- CAS
1044277-01-1- PubChem CID
- 59774889
- UNII
- UKD722B79T
물성
구조 계산 물성
- XLogP
- 3.6
- 극성 표면적
- 77.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 32
- 형식 전하
- 0
- 복잡도
- 734
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