기본 정보
- CAS
2759011-88-4- 표준 SMILES
COC(=O)[C@@H](C)O/N=C/c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl- InChIKey
ZZGYBWJUIGAFSS-FVYVAXIKSA-N- 분자식
- C17H14ClF4N3O5
- 평균 분자량
- 451.8 g/mol
- 단동위원소 질량
- 451.0558109
이름 및 식별자
- 우선 이름
- Flufenoximacil
- IUPAC
- methyl (2R)-2-[(E)-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methylideneamino]oxypropanoate
- 영어명
- Propanoic acid, 2-[[(E)-[[2-chloro-5-[3,6-dihydro-3-methyl-2,6-dioxo-4-(trifluoromethyl)-1(2H)-pyrimidinyl]-4-fluorophenyl]methylene]amino]oxy]-, methyl ester, (2R)-
- 분자식
- C17H14ClF4N3O5
- 분자량
- 451.76
이름 및 동의어
Flufenoximacil2759011-88-4YBH3TU3KZ2SCHEMBL23635754DTXSID501369919Propanoic acid, 2-[[(E)-[[2-chloro-5-[3,6-dihydro-3-methyl-2,6-dioxo-4-(trifluoromethyl)-1(2H)-pyrimidinyl]-4-fluorophenyl]methylene]amino]oxy]-, methyl ester, (2R)-Methyl (2R)-2-[[(E)-[[2-Chloro-5-[3,6-dihydro-3-methyl-2,6-dioxo-4-(trifluoromethyl)-1(2H)-pyrimidinyl]-4-fluorophenyl]methylene]amino]oxy]propanoatemethyl (2R)-2-{[(E)-({2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl]phenyl}methylidene)amino]oxy}propanoatemethyl (R)-2-{[(E)-({2-chloro-5-[3,6-dihydro-3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1(2H)-yl]-4-fluorophenyl}methylene)amino]oxy}propionatemethyl (R,E)-2-(((2-chloro-4-fluoro-5-(3-methyl-2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl)benzylidene)amino)oxy)propanoate
데이터베이스 식별자
- CAS
2759011-88-4- PubChem CID
- 166453972
- DTXSID
DTXSID501369919- UNII
- YBH3TU3KZ2
- Nikkaji
물성
구조 계산 물성
- XLogP
- 2.9
- 극성 표면적
- 88.5 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 760
물리화학적 성질
- 끓는 점
- 468.5 · 468.5±55.0 °C(Predicted)
- 밀도
- 1.48 · 1.48±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- -3.56 · -3.56±0.40(Predicted)
화학 및 산업
공급사2 곳
湖北扬信医药科技有限公司0714-3999001 19171453112 · [email protected]
广州市震霖医药科技有限公司020-18102736 13622807357 · [email protected]
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