7-fluoro-2-methyl-N-[2-(pyridin-3-yloxy)propyl]quinoline-4-carboxamide

• ChemBase编号: 454800
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: c12c(c(C(=O)NCC(Oc3cnccc3)C)cc(n1)C)ccc(c2)F
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C19H18FN3O2/c1-12-8-17(16-6-5-14(20)9-18(16)23-12)19(24)22-10-13(2)25-15-4-3-7-21-11-15/h3-9,11,13H,10H2,1-2H3,(H,22,24)
• InChIKey: SFCFQDVODRGXBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-N-[2-(pyridin-3-yloxy)propyl]quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-methyl-N-[2-(pyridin-3-yloxy)propyl]quinoline-4-carboxamide
• 别名: 7-fluoro-2-methyl-N-[2-(3-pyridinyloxy)propyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.013191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.253163
• LogD (pH = 7.4): 2.321284
• Log P: 2.322241
• 摩尔折射率: 91.5764 cm^3
• 极化性: 36.090557 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.07
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5