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

• ChemBase编号: 233718
• 分子式: C24H24FN3O7S
• 平均质量: 517.5266632
• 单一同位素质量: 517.13189934
• SMILES: S(=O)(=O)(N1CCN(c2cc3c(c(=O)c(cn3CC)C(=O)O)cc2F)CC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)S(=O)(=O)c1ccc3c(c1)OCCO3)c(c2)F
• InChI: InChI=1S/C24H24FN3O7S/c1-2-26-14-17(24(30)31)23(29)16-12-18(25)20(13-19(16)26)27-5-7-28(8-6-27)36(32,33)15-3-4-21-22(11-15)35-10-9-34-21/h3-4,11-14H,2,5-10H2,1H3,(H,30,31)
• InChIKey: DIPYPJQGIVRWJK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD05263176
• PubChem SID: 164289628
• PubChem CID: 2113340

理论计算性质

• Acid pKa: 6.0731144
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 2.0745466
• LogD (pH = 7.4): 0.8332064
• Log P: 2.1773705
• 摩尔折射率: 129.7501 cm^3
• 极化性: 48.92744 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): 3.032

产品相关信息

• 纯度: 95%