2-(2,4-difluorophenyl)-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]acetamide

• ChemBase编号: 450324
• 分子式: C18H20F2N2O
• 平均质量: 318.3610064
• 单一同位素质量: 318.15436971
• SMILES: C(=O)(N(C(Cc1nccc(c1)C)C)C)Cc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CC(=O)N(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C18H20F2N2O/c1-12-6-7-21-16(8-12)9-13(2)22(3)18(23)10-14-4-5-15(19)11-17(14)20/h4-8,11,13H,9-10H2,1-3H3
• InChIKey: CSIMIUFETZCQMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenyl)-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-(2,4-difluorophenyl)-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]acetamide
• 别名: 2-(2,4-difluorophenyl)-N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0948277
• LogD (pH = 7.4): 3.2888908
• Log P: 3.2920892
• 摩尔折射率: 85.5069 cm^3
• 极化性: 32.378483 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.49
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5