기본 정보
- CAS
304853-30-3- 표준 SMILES
CC1(C)OC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21- InChIKey
KVMSWMUZFCLLFV-UHFFFAOYSA-N- 분자식
- C17H13FN2O2
- 평균 분자량
- 296.29 g/mol
- 단동위원소 질량
- 296.09610588
이름 및 식별자
- 우선 이름
- 3-(4,4-dimethyl-2-oxo-2,4-dihydro-1H-benzo[d][1,3]oxazin-6-yl)-5-fluorobenzonitrile
- IUPAC
- 3-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile
- 영어명
- 3-(4,4-DIMETHYL-2-OXO-2,4-DIHYDRO-1H-BENZO[D][1,3]OXAZIN-6-YL)-5-FLUOROBENZONITRILE
- 분자식
- C17H13FN2O2
- 분자량
- 296.3
이름 및 동의어
304853-30-33-(4,4-dimethyl-2-oxo-2,4-dihydro-1H-benzo[d][1,3]oxazin-6-yl)-5-fluorobenzonitrileCHEMBL1363223-(4,4-dimethyl-2-oxo-1,4-dihydro-2H-3,1-benzoxazin-6-yl)-5-fluorobenzonitrileSCHEMBL3869933DTXSID50431663KVMSWMUZFCLLFV-UHFFFAOYSA-NBDBM501186903-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile3-(4,4-dimethyl-2-oxo- 1,4-dihydro-2H-benzo[d][1,3]oxazin-6-yl)-5-fluorobenzonitrile3-(4,4-dimethyl-2-oxo-1,4-dihydro-2H-benzo [d][1,3]oxazin-6-yl)-5-fluorobenzonitrile3-(4,4-dimethyl-2-oxo-1,4-dihydro-2H-benzo[d] [1,3]oxazin-6-yl)-5-fluorobenzonitrile
이름 더 보기
Benzonitrile, 3-(1,4-dihydro-4,4-dimethyl-2-oxo-2H-3,1-benzoxazin-6-yl)-5-fluoro-
3-(4,4-Dimethyl-2-oxo-1,4-dihydro-2H-benzo[d] [1,3]oxazin-6yl)-5-fluoro-benzonitrile3-(4,4-Dimethyl-2-oxo-1,4-dihydro-2H-benzo[d][1,3]oxazin-6-yl)-5-fluoro-benzonitrile3-(4,4-dimethyl-2-oxo-1,4-dihydro-2H-benzo[d][1,3]oxazin-6-yl)-5-fluorobenzonitrile3-(4,4-Dimethyl-2-oxo-1,4-dihydro-2H-benzo[d][1,3]oxazin-6yl)-5-fluoro-benzonitrile
데이터베이스 식별자
- CAS
304853-30-3- PubChem CID
- 9839134
- DTXSID
DTXSID50431663- ChEMBL
CHEMBL136322
물성
구조 계산 물성
- XLogP
- 3.1
- 극성 표면적
- 62.1 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 22
- 형식 전하
- 0
- 복잡도
- 498
물리화학적 성질
- 끓는 점
- 405.7 · 405.7±45.0 °C(Predicted)
- 밀도
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 13.13 · 13.13±0.40(Predicted)
화학 및 산업
공급사2 곳
MILESTONE[email protected]
3B Scientific Corporation[email protected]
관련 반응
38건
화합물 노트
불러오는 중…