기본 정보
- CAS
321385-52-8- 표준 SMILES
CCOC(=O)C1=NOC2C3CC(C12)C1C(=O)N(N(C)c2ncc(C(F)(F)F)cc2Cl)C(=O)C31- InChIKey
BEFSELWFUMNQME-UHFFFAOYSA-N- 분자식
- C20H18ClF3N4O5
- 평균 분자량
- 486.8 g/mol
- 단동위원소 질량
- 486.0917819
이름 및 식별자
- 우선 이름
- Ethyl 10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.0~2,6~.0~8,12~]tridec-4-ene-5-carboxylate
- IUPAC
- ethyl 10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxylate
- 영어명
- ETHYL 10-[[3-CHLORO-5-(TRIFLUOROMETHYL)-2-PYRIDINYL](METHYL)AMINO]-9,11-DIOXO-3-OXA-4,10-DIAZATETRACYCLO[5.5.1.0(2,6).0(8,12)]TRIDEC-4-ENE-5-CARBOXYLATE
- 분자식
- C20H18ClF3N4O5
- 분자량
- 486.83
이름 및 동의어
321385-52-8ethyl 10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.0~2,6~.0~8,12~]tridec-4-ene-5-carboxylateethyl 10-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl](methyl)amino}-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.0^{2,6}.0^{8,12}]tridec-4-ene-5-carboxylateethyl 10-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-methylamino]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxylateAKOS00507549210L-949ethyl10-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl](methyl)amino}-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.0^{2,6}.0^{8,12}]tridec-4-ene-5-carboxylateETHYL 10-[[3-CHLORO-5-(TRIFLUOROMETHYL)-2-PYRIDINYL](METHYL)AMINO]-9,11-DIOXO-3-OXA-4,10-DIAZATETRACYCLO[5.5.1.0(2,6).0(8,12)]TRIDEC-4-ENE-5-CARBOXYLATE4,8-Methano-4H-pyrrolo[3,4-f]-1,2-benzisoxazole-3-carboxylic acid, 6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3a,4a,5,6,7,7a,8,8a-octahydro-5,7-dioxo-, ethyl ester
물성
구조 계산 물성
- XLogP
- 2.7
- 극성 표면적
- 101 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 33
- 형식 전하
- 0
- 복잡도
- 917
물리화학적 성질
- 끓는 점
- 548.9 · 548.9±60.0 °C(Predicted)
- 밀도
- 1.8 · 1.80±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 0.72 · 0.72±0.10(Predicted)
화학 및 산업
공급사2 곳
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
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