2-(2-fluoro-5-methoxybenzoyl)-6-methylpyridine

• ChemBase编号: 800790
• 分子式: C14H12FNO2
• 平均质量: 245.2489832
• 单一同位素质量: 245.08520685
• SMILES: C(=O)(c1nc(ccc1)C)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)C(=O)c1cccc(n1)C)F
• InChI: InChI=1S/C14H12FNO2/c1-9-4-3-5-13(16-9)14(17)11-8-10(18-2)6-7-12(11)15/h3-8H,1-2H3
• InChIKey: LAYALMJOOGMTDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluoro-5-methoxybenzoyl)-6-methylpyridine
• IUPAC传统名: 2-(2-fluoro-5-methoxybenzoyl)-6-methylpyridine
• 别名: (2-fluoro-5-methoxyphenyl)(6-methylpyridin-2-yl)methanone

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7155712
• LogD (pH = 7.4): 2.7171574
• Log P: 2.7171776
• 摩尔折射率: 65.3757 cm^3
• 极化性: 25.032866 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%