[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl][5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepin-1-yl]methanone
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기본 정보
- CAS
478078-95-4- 표준 SMILES
Cc1onc(-c2ccccc2Cl)c1C(=O)N1C=CC(C(F)(F)F)=NCC1- InChIKey
RHMFUYWFRURFDB-UHFFFAOYSA-N- 분자식
- C17H13ClF3N3O2
- 평균 분자량
- 383.7 g/mol
- 단동위원소 질량
- 383.0648388
이름 및 식별자
- 우선 이름
- [3-(2-chlorophenyl)-5-methyl-4-isoxazolyl][5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepin-1-yl]methanone
- IUPAC
- [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[5-(trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]methanone
- 영어명
- [3-(2-CHLOROPHENYL)-5-METHYL-4-ISOXAZOLYL][5-(TRIFLUOROMETHYL)-2,3-DIHYDRO-1H-1,4-DIAZEPIN-1-YL]METHANONE
- 분자식
- C17H13ClF3N3O2
- 분자량
- 383.75
이름 및 동의어
478078-95-4[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl][5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepin-1-yl]methanoneMLS000546520[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[5-(trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]methanone1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepineSMR000179918Bionet1_004472CHEMBL1541722BDBM76268cid_1485204HMS581L14HMS2311K12
이름 더 보기
Methanone, [3-(2-chlorophenyl)-5-methyl-4-isoxazolyl][2,3-dihydro-5-(trifluoromethyl)-1H-1,4-diazepin-1-yl]-
AKOS0051014387R-0364(3-(2-Chlorophenyl)-5-methylisoxazol-4-yl)(5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepin-1-yl)methanone[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]-[5-(trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]methanone[3-(2-chlorophenyl)-5-methyl-isoxazol-4-yl]-[5-(trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]methanone
데이터베이스 식별자
- CAS
478078-95-4- PubChem CID
- 1485204
- ChEMBL
CHEMBL1541722
물성
구조 계산 물성보충 중
- XLogP
- 3.2
- 극성 표면적
- 58.7 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 26
- 형식 전하
- 0
- 복잡도
- 596
물리화학적 성질
- 끓는 점
- 466.6 · 466.6±45.0 °C(Predicted)
- 밀도
- 1.43 · 1.43±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 8.51 · 8.51±0.20(Predicted)
관련 반응
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