2-(2,4-difluorophenoxy)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide

• ChemBase编号: 859813
• 分子式: C16H14F5N3O2
• 平均质量: 375.293276
• 单一同位素质量: 375.1006178
• SMILES: C(c1nc(nc(c1)C)CCNC(=O)COc1c(cc(cc1)F)F)(F)(F)F
• Canonical SMILES: O=C(COc1ccc(cc1F)F)NCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C16H14F5N3O2/c1-9-6-13(16(19,20)21)24-14(23-9)4-5-22-15(25)8-26-12-3-2-10(17)7-11(12)18/h2-3,6-7H,4-5,8H2,1H3,(H,22,25)
• InChIKey: AFQFLRCPZCUEBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.986382
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.961584
• LogD (pH = 7.4): 2.9615917
• Log P: 2.9616022
• 摩尔折射率: 81.4377 cm^3
• 极化性: 30.005606 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.21
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7