2-(5-fluoro-2-methylphenyl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide

• ChemBase编号: 389162
• 分子式: C17H17F4N3O
• 平均质量: 355.3299928
• 单一同位素质量: 355.13077506
• SMILES: C(c1nc(nc(c1)C)CCNC(=O)Cc1c(ccc(c1)F)C)(F)(F)F
• Canonical SMILES: O=C(Cc1cc(F)ccc1C)NCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C17H17F4N3O/c1-10-3-4-13(18)8-12(10)9-16(25)22-6-5-15-23-11(2)7-14(24-15)17(19,20)21/h3-4,7-8H,5-6,9H2,1-2H3,(H,22,25)
• InChIKey: URUAMERFZUVCHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methylphenyl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide
• IUPAC传统名: 2-(5-fluoro-2-methylphenyl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide
• 别名: 2-(5-fluoro-2-methylphenyl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.155856
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6323984
• LogD (pH = 7.4): 3.6324155
• Log P: 3.6324165
• 摩尔折射率: 85.0223 cm^3
• 极化性: 31.113665 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.94
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5