N-[3-(5-cyano-6-methoxy-2,4-dimethylpyridin-3-yl)phenyl]acetamide

• ChemBase编号: 328663
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c1(c(c(c(nc1OC)C)c1cc(NC(=O)C)ccc1)C)C#N
• Canonical SMILES: COc1nc(C)c(c(c1C#N)C)c1cccc(c1)NC(=O)C
• InChI: InChI=1S/C17H17N3O2/c1-10-15(9-18)17(22-4)19-11(2)16(10)13-6-5-7-14(8-13)20-12(3)21/h5-8H,1-4H3,(H,20,21)
• InChIKey: CNMAINMQIYEENS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-cyano-6-methoxy-2,4-dimethylpyridin-3-yl)phenyl]acetamide
• IUPAC传统名: N-[3-(5-cyano-6-methoxy-2,4-dimethylpyridin-3-yl)phenyl]acetamide
• 别名: N-[3-(5-cyano-6-methoxy-2,4-dimethylpyridin-3-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.195756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5781739
• LogD (pH = 7.4): 2.578183
• Log P: 2.5781832
• 摩尔折射率: 86.0313 cm^3
• 极化性: 33.141308 Å^3
• 极化表面积: 75.01 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: 1
• Log P: 3.68
• LOG S: -4.76
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3