benzyl 6-(benzyloxy)-1-cyclopropyl-7-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate

• ChemBase编号: 161879
• 分子式: C27H22FNO4
• 平均质量: 443.4662832
• 单一同位素质量: 443.15328641
• SMILES: Fc1c(cc2c(c1)n(cc(c2=O)C(=O)OCc1ccccc1)C1CC1)OCc1ccccc1
• Canonical SMILES: Fc1cc2n(cc(c(=O)c2cc1OCc1ccccc1)C(=O)OCc1ccccc1)C1CC1
• InChI: InChI=1S/C27H22FNO4/c28-23-14-24-21(13-25(23)32-16-18-7-3-1-4-8-18)26(30)22(15-29(24)20-11-12-20)27(31)33-17-19-9-5-2-6-10-19/h1-10,13-15,20H,11-12,16-17H2
• InChIKey: RDQMURXWUOBVCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 6-(benzyloxy)-1-cyclopropyl-7-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
• IUPAC传统名: benzyl 6-(benzyloxy)-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate
• 别名: 6-Benzyloxy-1-cyclopropyl-1,4-dihydro-7-fluoro-4-oxo-3-quinolinecarboxylic Acid Benzyl Ester

登记号

• PubChem SID: 162256014
• PubChem CID: 71313905

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.651874
• LogD (pH = 7.4): 5.651874
• Log P: 5.651874
• 摩尔折射率: 123.2129 cm^3
• 极化性: 46.66596 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - B287985

Ciprofloxacin (C482500) derivative.