Ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate
기본 정보
- CAS
298683-76-8- 표준 SMILES
CCOC(=O)C(NC(=O)c1ccc(F)cc1)(Nc1sc2c(c1C(N)=O)CCCC2)C(F)(F)F- InChIKey
RZDNTELPPNZTJP-UHFFFAOYSA-N- 분자식
- C21H21F4N3O4S
- 평균 분자량
- 487.5 g/mol
이름 및 식별자
- 우선 이름
- Ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate
- IUPAC
- ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate
- 영어명
- ethyl 2-{[3-(aminocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate
- 분자식
- C21H21F4N3O4S
- 분자량
- 487.47
이름 및 동의어
298683-76-8ethyl 2-((3-carbamoyl-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)amino)-3,3,3-trifluoro-2-(4-fluorobenzamido)propanoateethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoateSTK761439AKOS003319705ST028798AG-389/13258023SR-01000526828SR-01000526828-1ethyl 2-[(3-carbamoyl(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))amino]-3,3,3-tr ifluoro-2-[(4-fluorophenyl)carbonylamino]propanoateethyl 2-{[3-(aminocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoateETHYL 2-{[3-(AMINOCARBONYL)-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHEN-2-YL]AMINO}-3,3,3-TRIFLUORO-2-[(4-FLUOROBENZOYL)AMINO]PROPANOATE
이름 더 보기
Alanine, 2-[[3-(aminocarbonyl)-4,5,6,7-tetrahydrobenzo[b]thien-2-yl]amino]-3,3,3-trifluoro-N-(4-fluorobenzoyl)-, ethyl ester (9CI)
ethyl N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-{[(4-fluorophenyl)carbonyl]amino}alaninate
데이터베이스 식별자
- CAS
298683-76-8
물성
구조 계산 물성
- XLogP
- 5
- 극성 표면적
- 139 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 33
- 형식 전하
- 0
- 복잡도
- 748
물리화학적 성질
- 끓는 점
- 617.7 · 617.7±55.0 °C(Predicted)
- 밀도
- 1.438 · 1.438±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 10.23 · 10.23±0.46(Predicted)
관련 반응
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