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

• ChemBase编号: 717436
• 分子式: C15H13FN2O
• 平均质量: 256.2749232
• 单一同位素质量: 256.10119127
• SMILES: c1(c2c(F)cccc2OC)c(c(cc(n1)C)C)C#N
• Canonical SMILES: COc1cccc(c1c1nc(C)cc(c1C#N)C)F
• InChI: InChI=1S/C15H13FN2O/c1-9-7-10(2)18-15(11(9)8-17)14-12(16)5-4-6-13(14)19-3/h4-7H,1-3H3
• InChIKey: JFMQFUYMCROCJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2745497
• LogD (pH = 7.4): 3.2745674
• Log P: 3.2745676
• 摩尔折射率: 70.6992 cm^3
• 极化性: 27.91703 Å^3
• 极化表面积: 45.91 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.21
• 极化表面积: 45.91 Å^2
• 可自由旋转的化学键: 2