2,2-dichloro-N-[4-(4-fluorophenyl)-6-methoxypyrimidin-2-yl]acetamide

• ChemBase编号: 95708
• 分子式: C13H10Cl2FN3O2
• 平均质量: 330.1418032
• 单一同位素质量: 329.01341016
• SMILES: n1c(cc(nc1NC(=O)C(Cl)Cl)c1ccc(cc1)F)OC
• Canonical SMILES: COc1nc(NC(=O)C(Cl)Cl)nc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C13H10Cl2FN3O2/c1-21-10-6-9(7-2-4-8(16)5-3-7)17-13(18-10)19-12(20)11(14)15/h2-6,11H,1H3,(H,17,18,19,20)
• InChIKey: WLVMFRYAFGRDLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dichloro-N-[4-(4-fluorophenyl)-6-methoxypyrimidin-2-yl]acetamide
• IUPAC传统名: 2,2-dichloro-N-[4-(4-fluorophenyl)-6-methoxypyrimidin-2-yl]acetamide
• 别名: N1-[4-(4-fluorophenyl)-6-methoxypyrimidin-2-yl]-2,2-dichloroacetamide

登记号

• MDL号: MFCD00113089
• PubChem SID: 162082357
• PubChem CID: 630136

理论计算性质

• Acid pKa: 11.598233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8602319
• LogD (pH = 7.4): 3.8602967
• Log P: 3.8603241
• 摩尔折射率: 79.2644 cm^3
• 极化性: 30.336765 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true