6-(5-fluoro-2-methoxyphenyl)-2,4-dimethylpyridine-3-carbonitrile

• ChemBase编号: 715028
• 分子式: C15H13FN2O
• 平均质量: 256.2749232
• 单一同位素质量: 256.10119127
• SMILES: c1(nc(c(c(c1)C)C#N)C)c1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1c1cc(C)c(c(n1)C)C#N)F
• InChI: InChI=1S/C15H13FN2O/c1-9-6-14(18-10(2)13(9)8-17)12-7-11(16)4-5-15(12)19-3/h4-7H,1-3H3
• InChIKey: BAVQYCXHNSQJML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(5-fluoro-2-methoxyphenyl)-2,4-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 6-(5-fluoro-2-methoxyphenyl)-2,4-dimethylpyridine-3-carbonitrile
• 别名: 6-(5-fluoro-2-methoxyphenyl)-2,4-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2744875
• LogD (pH = 7.4): 3.2745664
• Log P: 3.2745676
• 摩尔折射率: 70.6992 cm^3
• 极化性: 27.909399 Å^3
• 极化表面积: 45.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.87
• 极化表面积: 45.91 Å^2
• 可自由旋转的化学键: 2