N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 497402
• 分子式: C20H25FN4O3
• 平均质量: 388.4359032
• 单一同位素质量: 388.1910689
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)NCCC1N(C(=O)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(CCNC(=O)c2c[nH]c3c(c2=O)cccc3F)CCC1=O)C
• InChI: InChI=1S/C20H25FN4O3/c1-24(2)10-11-25-13(6-7-17(25)26)8-9-22-20(28)15-12-23-18-14(19(15)27)4-3-5-16(18)21/h3-5,12-13H,6-11H2,1-2H3,(H,22,28)(H,23,27)
• InChIKey: WFOWNGBBNGHJNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-8-fluoro-4-oxo-1H-quinoline-3-carboxamide
• 别名: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.1342897
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0379279
• LogD (pH = 7.4): -0.65903676
• Log P: -0.54439706
• 摩尔折射率: 105.7686 cm^3
• 极化性: 39.259 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.27
• LOG S: -3.12
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 7