6-(2,4-dimethoxyphenyl)-2,4-dimethylpyridine-3-carbonitrile

• ChemBase编号: 401954
• 分子式: C16H16N2O2
• 平均质量: 268.31044
• 单一同位素质量: 268.12117776
• SMILES: c1(nc(c(c(c1)C)C#N)C)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)c1cc(C)c(c(n1)C)C#N
• InChI: InChI=1S/C16H16N2O2/c1-10-7-15(18-11(2)14(10)9-17)13-6-5-12(19-3)8-16(13)20-4/h5-8H,1-4H3
• InChIKey: JHCZZOJDOCISPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9740543
• LogD (pH = 7.4): 2.9741926
• Log P: 2.9741943
• 摩尔折射率: 76.946 cm^3
• 极化性: 30.790796 Å^3
• 极化表面积: 55.14 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: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.62
• 极化表面积: 55.14 Å^2
• 可自由旋转的化学键: 3