5-(5-fluoro-4-methoxypyrimidin-2-yl)-8-methoxyquinoline

• ChemBase编号: 325755
• 分子式: C15H12FN3O2
• 平均质量: 285.2730832
• 单一同位素质量: 285.09135486
• SMILES: n1c(c2c3c(nccc3)c(cc2)OC)ncc(c1OC)F
• Canonical SMILES: COc1nc(ncc1F)c1ccc(c2c1cccn2)OC
• InChI: InChI=1S/C15H12FN3O2/c1-20-12-6-5-10(9-4-3-7-17-13(9)12)14-18-8-11(16)15(19-14)21-2/h3-8H,1-2H3
• InChIKey: BKRRVYFEESYPTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-fluoro-4-methoxypyrimidin-2-yl)-8-methoxyquinoline
• IUPAC传统名: 5-(5-fluoro-4-methoxypyrimidin-2-yl)-8-methoxyquinoline
• 别名: 5-(5-fluoro-4-methoxypyrimidin-2-yl)-8-methoxyquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9330056
• LogD (pH = 7.4): 2.93345
• Log P: 2.9334557
• 摩尔折射率: 85.511 cm^3
• 极化性: 30.12495 Å^3
• 极化表面积: 57.13 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: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.08
• 极化表面积: 57.13 Å^2
• 可自由旋转的化学键: 3