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

• ChemBase编号: 668142
• 分子式: C21H17FN6O2
• 平均质量: 404.3970832
• 单一同位素质量: 404.13970203
• SMILES: c1(nc(no1)C)C1N(C(=O)c2c3c(nc(c2)c2cncnc2)cc(cc3)F)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCCC1c1onc(n1)C)c1cncnc1
• InChI: InChI=1S/C21H17FN6O2/c1-12-25-20(30-27-12)19-3-2-6-28(19)21(29)16-8-17(13-9-23-11-24-10-13)26-18-7-14(22)4-5-15(16)18/h4-5,7-11,19H,2-3,6H2,1H3
• InChIKey: XNFXQFJBHPWWHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2-(pyrimidin-5-yl)quinoline
• IUPAC传统名: 7-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2-(pyrimidin-5-yl)quinoline
• 别名: 7-fluoro-4-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]carbonyl}-2-pyrimidin-5-ylquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3280046
• LogD (pH = 7.4): 2.3280213
• Log P: 2.3280215
• 摩尔折射率: 106.9624 cm^3
• 极化性: 41.711456 Å^3
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.19
• LOG S: -3.17
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 3