기본 정보
- CAS
714925-36-7- 표준 SMILES
CNC(=S)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1C- InChIKey
SQGQWUALLOIMST-UHFFFAOYSA-N- 분자식
- C21H25FN4O4S
- 평균 분자량
- 448.5 g/mol
- 단동위원소 질량
- 448.15805463
이름 및 식별자
- 우선 이름
- 1-Cyclopropyl-6-fluoro-8-methoxy-7-(3-methyl-4-(methylcarbamothioyl)piperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
- IUPAC
- 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-(methylcarbamothioyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
- 영어명
- 3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-8-Methoxy-7-[3-Methyl-4-[(MethylaMino)thioxoMethyl]-1-piperazinyl]-4-oxo-
- 분자식
- C21H25FN4O4S
- 분자량
- 448.51
이름 및 동의어
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methyl-4-(methylcarbamothioyl)piperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acidMLS0005516741-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-(methylcarbamothioyl)piperazin-1-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acidCHEMBL1576581HMS2183E20STK784382AKOS005622068714925-36-7SMR0001455991-Cyclopropyl-6-fluoro-8-methoxy-7-(3-methyl-4-methylthiocarbamoyl-piperazin-1-yl)-4-oxo-1,4-dihydro -quinoline-3-carboxylic acid1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-(methylcarbamothioyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-8-Methoxy-7-[3-Methyl-4-[(MethylaMino)thioxoMethyl]-1-piperazinyl]-4-oxo-
데이터베이스 식별자
- CAS
714925-36-7- PubChem CID
- 3734129
- ChEMBL
CHEMBL1576581
물성
구조 계산 물성
- XLogP
- 2.9
- 극성 표면적
- 117 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 31
- 형식 전하
- 0
- 복잡도
- 791
물리화학적 성질
- 끓는 점
- 648.9 · 648.9±65.0 °C(Predicted)
- 밀도
- 1.429 · 1.429±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 6.44 · 6.44±0.50(Predicted)
화학 및 산업
공급사2 곳
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
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