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

• ChemBase编号: 622125
• 分子式: C13H12FNO
• 平均质量: 217.2388832
• 单一同位素质量: 217.09029223
• SMILES: c1(c2nc(ccc2)C)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1cccc(n1)C)F
• InChI: InChI=1S/C13H12FNO/c1-9-4-3-5-13(15-9)11-8-10(16-2)6-7-12(11)14/h3-8H,1-2H3
• InChIKey: AQZKHSSNXMAMTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.888951
• LogD (pH = 7.4): 2.9048433
• Log P: 2.9050498
• 摩尔折射率: 59.9364 cm^3
• 极化性: 24.318275 Å^3
• 极化表面积: 22.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.48
• LOG S: -3.76
• 极化表面积: 22.12 Å^2
• 可自由旋转的化学键: 2