8-fluoro-2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]quinoline

• ChemBase编号: 859943
• 分子式: C17H15FN4O2
• 平均质量: 326.3250032
• 单一同位素质量: 326.11790396
• SMILES: N1(C(=O)c2nc3c(F)cccc3cc2)C(c2nonc2C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C17H15FN4O2/c1-10-15(21-24-20-10)14-6-3-9-22(14)17(23)13-8-7-11-4-2-5-12(18)16(11)19-13/h2,4-5,7-8,14H,3,6,9H2,1H3
• InChIKey: RWGOFDMQEPRCMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]quinoline
• IUPAC传统名: 8-fluoro-2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]quinoline
• 别名: 8-fluoro-2-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-pyrrolidinyl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1013594
• LogD (pH = 7.4): 2.1013594
• Log P: 2.1013594
• 摩尔折射率: 85.0343 cm^3
• 极化性: 32.586365 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.27
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 2