3-(4,4-dimethyl-2-oxo-2,4-dihydro-1H-benzo[d][1,3]oxazin-6-yl)-5-fluorobenzonitrile

HCID 9839134

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

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

3B Scientific Corporation[email protected]

관련 반응

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