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기본 정보
- 표준 SMILES
COC(=O)C1=C(CBr)NC(=O)N(C(=O)Oc2ccc([N+](=O)[O-])cc2)C1c1ccc(F)c(F)c1- InChIKey
KCFFSZVKROLINE-UHFFFAOYSA-N- 분자식
- C20H14BrF2N3O7
- 평균 분자량
- 526.2 g/mol
이름 및 식별자
- 우선 이름
- (+)-6-(3,4-Difluorophenyl)-1,2,3,6-tetrahydro-2-oxo-5-methoxycarbonyl-4-bromomethyl-1-[(4-nitrophenyloxy)carbonyl]pyrimidine
- IUPAC
- 5-O-methyl 3-O-(4-nitrophenyl) 6-(bromomethyl)-4-(3,4-difluorophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate
이름 및 동의어
SCHEMBL6198625KCFFSZVKROLINE-UHFFFAOYSA-N(+)-6-(3,4-difluorophenyl)-1,2,3,6-tetrahydro-2-oxo-5-methoxycarbonyl-4-bromomethyl-1-[(4-nitrophenyloxy) carbonyl]pyrimidine(+)-6-(3,4-difluorophenyl)-1,2,3,6-tetrahydro-2-oxo-5-methoxycarbonyl-4-bromomethyl-1-[(4-nitrophenyloxy)carbonyl]pyrimidine(+)-6-(3,4-difluorophenyl)-1,6-dihydro-2-oxo-5-methoxycarbonyl-4-bromomethyl-1-[(4-nitrophenyloxy) carbonyl-]pyrimidine(+)-6-(3,4-difluorophenyl)-1,6-dihydro-2-oxo-5-methoxycarbonyl-4-bromomethyl-1-[(4-nitrophenyloxy)carbonyl]pyrimidine5-methyl 1-(4-nitrophenyl) 4-(bromomethyl)-6-(3,4-difluorophenyl)-2-oxo-3,6-dihydro-1,5 (2h)-pyrimidinedicarboxylate5-methyl 1-(4-nitrophenyl) 4-(bromomethyl)-6-(3,4-difluorophenyl)-2-oxo-3,6-dihydro-1,5(2h) -pyrimidinedicarboxylate5-methyl 1-(4-nitrophenyl) 4-(bromomethyl)-6-(3,4-difluorophenyl)-2-oxo-3,6-dihydro-1,5(2h)-pyrimidinedicarboxylate
데이터베이스 식별자
- PubChem CID
- 22725192
물성
구조 계산 물성보충 중
- XLogP
- 3.2
- 극성 표면적
- 131 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 33
- 형식 전하
- 0
- 복잡도
- 829
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