기본 정보
- CAS
916888-20-5- 표준 SMILES
COc1ccc(Cn2nncc2CN(Cc2ccc(-c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)cc2)C(=O)OC(C)(C)C)cc1- InChIKey
SVGRUDQREJREER-PMERELPUSA-N- 분자식
- C35H39FN6O6
- 평균 분자량
- 658.7 g/mol
이름 및 식별자
- 우선 이름
- (5S)-{4'-[5-(acetylamino-methyl)-2-oxo-oxazolidin-3-yl]-2'-fluoro-biphenyl-4-ylmethyl)-[1-(4-methoxy-benzyl)-1H-[1,2,3]triazol-5-ylmethyl]-carbamic acid tert-butyl ester
- IUPAC
- tert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[[3-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]carbamate
- 영어명
- 1,1-Dimethylethyl N-[[4′-[(5S)-5-[(acetylamino)methyl]-2-oxo-3-oxazolidinyl]-2′-fluoro[1,1′-biphenyl]-4-yl]methyl]-N-[[1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazol-5-yl]methyl]carbamate
- 분자식
- C35H39FN6O6
- 분자량
- 658.72
이름 및 동의어
(5S)-{4'-[5-(acetylamino-methyl)-2-oxo-oxazolidin-3-yl]-2'-fluoro-biphenyl-4-ylmethyl)-[1-(4-methoxy-benzyl)-1H-[1,2,3]triazol-5-ylmethyl]-carbamic acid tert-butyl ester(5S)-{4'-[5-(acetylamino-methyl)-2-oxo-oxazolidin-3-yl]-2'-fluoro-biphenyl-4-ylmethyl}-[1-(4-methoxy-benzyl)-1H-[1,2,3]triazol-5-ylmethyl]-carbamic acid tert-butyl esterSCHEMBL1034817SVGRUDQREJREER-PMERELPUSA-N(5S)-{4'-[5-(acetylamino-methyl)-2-oxo-oxazolidin-3-yl]-2'-fluorobiphenyl-4-ylmethyl}-[1-(4-methoxy-benzyl)-1H-[1,2,3]triazol-5-ylmethyl]-carbamic acid tert-butylesterCarbamic acid, N-[[4'-[(5S)-5-[(acetylamino)methyl]-2-oxo-3-oxazolidinyl]-2'-fluoro[1,1'-biphenyl]-4-yl]methyl]-N-[[1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazol-5-yl]methyl]-, 1,1-dimethylethyl ester
데이터베이스 식별자
- CAS
916888-20-5
물성
구조 계산 물성
- XLogP
- 4.1
- 극성 표면적
- 128 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 13
- 무거운 원자 수
- 48
- 형식 전하
- 0
- 복잡도
- 1,080
물리화학적 성질
- 밀도
- 1.28 · 1.28±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)
- 산도 계수 (pKa)
- 15.53 · 15.53±0.46(Predicted)
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