7-fluoro-2-methyl-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}quinoline-4-carboxamide

• ChemBase编号: 464959
• 分子式: C18H13FN6O2
• 平均质量: 364.3332232
• 单一同位素质量: 364.10840191
• SMILES: c1(nc(on1)CNC(=O)c1c2c(nc(c1)C)cc(cc2)F)c1ncccn1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NCc1onc(n1)c1ncccn1)C
• InChI: InChI=1S/C18H13FN6O2/c1-10-7-13(12-4-3-11(19)8-14(12)23-10)18(26)22-9-15-24-17(25-27-15)16-20-5-2-6-21-16/h2-8H,9H2,1H3,(H,22,26)
• InChIKey: BZAAGMIIGCFFEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-methyl-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}quinoline-4-carboxamide
• 别名: 7-fluoro-2-methyl-N-{[3-(2-pyrimidinyl)-1,2,4-oxadiazol-5-yl]methyl}-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.524187
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3280072
• LogD (pH = 7.4): 2.329216
• Log P: 2.3292315
• 摩尔折射率: 115.6683 cm^3
• 极化性: 35.642147 Å^3
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.21
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 4