8-fluoro-N-[3-(pyridin-3-yloxy)propyl]quinoline-2-carboxamide

• ChemBase编号: 416035
• 分子式: C18H16FN3O2
• 平均质量: 325.3369432
• 单一同位素质量: 325.12265499
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCCCOc1cnccc1
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCCCOc1cccnc1
• InChI: InChI=1S/C18H16FN3O2/c19-15-6-1-4-13-7-8-16(22-17(13)15)18(23)21-10-3-11-24-14-5-2-9-20-12-14/h1-2,4-9,12H,3,10-11H2,(H,21,23)
• InChIKey: GAJVRNJPZLNDCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-[3-(pyridin-3-yloxy)propyl]quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-[3-(pyridin-3-yloxy)propyl]quinoline-2-carboxamide
• 别名: 8-fluoro-N-[3-(3-pyridinyloxy)propyl]-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.025823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.150248
• LogD (pH = 7.4): 2.2191336
• Log P: 2.2201061
• 摩尔折射率: 87.0595 cm^3
• 极化性: 34.337326 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.74
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6