1-cyclopropyl-7-[4-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)piperazin-1-yl]-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase编号: 233818
• 分子式: C25H24FN3O7S
• 平均质量: 529.5373632
• 单一同位素质量: 529.13189934
• SMILES: S(=O)(=O)(N1CCN(c2cc3n(cc(c(=O)c3cc2F)C(=O)O)C2CC2)CC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: Fc1cc2c(cc1N1CCN(CC1)S(=O)(=O)c1ccc3c(c1)OCCO3)n(cc(c2=O)C(=O)O)C1CC1
• InChI: InChI=1S/C25H24FN3O7S/c26-19-12-17-20(29(15-1-2-15)14-18(24(17)30)25(31)32)13-21(19)27-5-7-28(8-6-27)37(33,34)16-3-4-22-23(11-16)36-10-9-35-22/h3-4,11-15H,1-2,5-10H2,(H,31,32)
• InChIKey: OQMLZHABXASMDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-7-[4-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)piperazin-1-yl]-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC传统名: 1-cyclopropyl-7-[4-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• 别名: 1-Cyclopropyl-7-[4-(2,3-dihydro-benzo[1,4]dioxine-6-sulfonyl)-piperazin-1-yl]-6-fluoro-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid

登记号

• MDL号: MFCD05262946
• PubChem SID: 164289728
• PubChem CID: 2106919

理论计算性质

• Acid pKa: 6.0597243
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 2.1804469
• LogD (pH = 7.4): 0.9292517
• Log P: 2.286127
• 摩尔折射率: 132.2127 cm^3
• 极化性: 50.043377 Å^3
• 极化表面积: 116.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 2.857

产品相关信息

• 纯度: 95%