5-[3-(4-methoxyphenyl)prop-2-enoyl]-2,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 78641
• 分子式: C18H16N2O2
• 平均质量: 292.33184
• 单一同位素质量: 292.12117776
• SMILES: n1c(c(cc(c1C)C#N)C(=O)/C=C/c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)c1cc(C#N)c(nc1C)C
• InChI: InChI=1S/C18H16N2O2/c1-12-15(11-19)10-17(13(2)20-12)18(21)9-6-14-4-7-16(22-3)8-5-14/h4-10H,1-3H3
• InChIKey: PVENJAGSBFRUEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-methoxyphenyl)prop-2-enoyl]-2,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 5-[3-(4-methoxyphenyl)prop-2-enoyl]-2,6-dimethylpyridine-3-carbonitrile
• 别名: 5-[3-(4-methoxyphenyl)allanoyl]-2,6-dimethylnicotinonitrile

登记号

• MDL号: MFCD01935024
• PubChem SID: 162043404
• PubChem CID: 5708418

理论计算性质

• Acid pKa: 16.712433
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6337135
• LogD (pH = 7.4): 2.6338167
• Log P: 2.6338181
• 摩尔折射率: 86.0879 cm^3
• 极化性: 32.313362 Å^3
• 极化表面积: 62.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true