기본 정보
- CAS
94088-86-5- 표준 SMILES
CC(=O)OCC1=C(C(=O)OCC(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1- InChIKey
MONDTVMBCMIXGR-NFBKMPQASA-N- 분자식
- C24H21ClN2O7S2
- 평균 분자량
- 549 g/mol
- 단동위원소 질량
- 548.0478711
이름 및 식별자
- 우선 이름
- 2-(p-Chlorophenyl)-2-oxoethyl (6R-trans)-3-(acetoxymethyl)-8-oxo-7-(2-thienylacetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate
- IUPAC
- [2-(4-chlorophenyl)-2-oxoethyl] (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
- 영어명
- 2-(p-chlorophenyl)-2-oxoethyl (6R-trans)-3-(acetoxymethyl)-8-oxo-7-(2-thienylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
- 분자식
- C24H21ClN2O7S2
- 분자량
- 549.02
이름 및 동의어
EINECS 302-089-42-(p-Chlorophenyl)-2-oxoethyl (6R-trans)-3-(acetoxymethyl)-8-oxo-7-(2-thienylacetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate94088-86-5DTXSID70240491MONDTVMBCMIXGR-NFBKMPQASA-N2-(4-chlorophenyl)-2-oxoethyl (6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate(7R)-3-(Acetyloxymethyl)-7-[(2-thienylacetyl)amino]cepham-3-ene-4-carboxylic acid 4-chlorophenacyl ester2-(p-chlorophenyl)-2-oxoethyl (6R-trans)-3-(acetoxymethyl)-8-oxo-7-(2-thienylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate(6R,7R)-3-[(Acetyloxy)methyl]-8-oxo-7α-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 2-(4-chlorophenyl)-2-oxoethyl ester5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-8-oxo-7-[(2-thienylacetyl)amino]-, 2-(4-chlorophenyl)-2-oxoethyl ester, (6R,7R)- (9CI)
데이터베이스 식별자
- CAS
물성
구조 계산 물성
- XLogP
- 2
- 극성 표면적
- 173 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 11
- 무거운 원자 수
- 36
- 형식 전하
- 0
- 복잡도
- 951
물리화학적 성질
- 끓는 점
- 827.9 · 827.9±65.0 °C(Predicted)
- 밀도
- 1.52 · 1.52±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 12.97 · 12.97±0.60(Predicted)
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