기본 정보
- CAS
329744-44-7- 표준 SMILES
C[C@@H](SC1COC(/C=C/C=C/c2ccc(C#N)cc2F)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F- InChIKey
XSRKBFUVSRRJDX-GGZJQHSXSA-N- 분자식
- C27H25F3N4O3S
- 평균 분자량
- 542.6 g/mol
- 단동위원소 질량
- 542.15994633
개요
See also: Embeconazole (annotation moved to).
이름 및 식별자
- 우선 이름
- Embeconazole
- IUPAC
- 4-[(1E,3E)-4-[5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile
- 현지명
- 엠베코나졸
- 영어명
- embeconazole
- 분자식
- C27H25F3N4O3S
- 분자량
- 542.57
이름 및 동의어
Embeconazole329744-44-7CS-758Embeconazole [INN]UNII-02B953TLAI02B953TLAIR-1207584-((1E,3E)-4-(trans-5-(((2R,3R)-3-(2,4-Difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl)sulfanyl)-1,3-dioxan-2-yl)buta-1,3-dien-1-yl)-3-fluorobenzonitrileEmbeconazol4-((1E,3E)-4-(TRANS-5-(((1R,2R)-2-(2,4-DIFLUOROPHENYL)-2-HYDROXY-1-METHYL-3-(1H-1,2,4-TRIAZOL-1-YL)PROPYL)THIO)-1,3-DIOXAN-2-YL)-1,3-BUTADIENYL)-3-FLUOROBENZONITRILE4-[(1E,3E)-4-[trans-5-[[(1R,2R)-2-(2,4-Difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]thio]-1,3-dioxan-2-yl]-1,3-butadienyl]-3-fluorobenzonitrile4-[(1E,3E)-4-[5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile
이름 더 보기
엠베코나졸trans-4-[4-[5-[2(R)-(2,4-Difluorophenyl)-2-hydroxy-1(R)-Methyl-3-(1H-1,2,4-triazol-1-yl)propylsulfanyl]-1,3-dioxan-2-yl]-1(E),3(E)-butadienyl]-3-fluorobenzonitrileBenzonitrile, 4-[(1E,3E)-4-[trans-5-[[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]thio]-1,3-dioxan-2-yl]-1,3-butadien-1-yl]-3-fluoro-
물성
구조 계산 물성
- XLogP
- 4.2
- 극성 표면적
- 118 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 38
- 형식 전하
- 0
- 복잡도
- 868
물리화학적 성질
- 끓는 점
- 750.3 · 750.3±70.0 °C(Predicted)
- 밀도
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 11.7 · 11.70±0.29(Predicted)
화학 및 산업
공급사5 곳
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
上海楷森生物科技有限公司17558870519 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
上海阿摩尔生物科技有限公司13370042665 18916960931 · [email protected]
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…