2-(5-fluoro-2-methylphenyl)-4,6-dimethoxy-1,3,5-triazine

• ChemBase编号: 785416
• 分子式: C12H12FN3O2
• 平均质量: 249.2409832
• 单一同位素质量: 249.09135486
• SMILES: c1(nc(nc(n1)OC)OC)c1c(ccc(c1)F)C
• Canonical SMILES: COc1nc(OC)nc(n1)c1cc(F)ccc1C
• InChI: InChI=1S/C12H12FN3O2/c1-7-4-5-8(13)6-9(7)10-14-11(17-2)16-12(15-10)18-3/h4-6H,1-3H3
• InChIKey: AJHMPYXTMZTDLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methylphenyl)-4,6-dimethoxy-1,3,5-triazine
• IUPAC传统名: 2-(5-fluoro-2-methylphenyl)-4,6-dimethoxy-1,3,5-triazine
• 别名: 2-(5-fluoro-2-methylphenyl)-4,6-dimethoxy-1,3,5-triazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6608353
• LogD (pH = 7.4): 3.6608355
• Log P: 3.6608355
• 摩尔折射率: 76.0087 cm^3
• 极化性: 24.451284 Å^3
• 极化表面积: 57.13 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: 5
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.39
• 极化表面积: 57.13 Å^2
• 可自由旋转的化学键: 3