2-(2,4-difluorophenoxy)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]acetamide

• ChemBase编号: 723093
• 分子式: C17H21F2N3O2
• 平均质量: 337.3643464
• 单一同位素质量: 337.16018337
• SMILES: n1(cncc1)CC(NC(=O)COc1c(cc(cc1)F)F)C(C)(C)C
• Canonical SMILES: O=C(NC(C(C)(C)C)Cn1cncc1)COc1ccc(cc1F)F
• InChI: InChI=1S/C17H21F2N3O2/c1-17(2,3)15(9-22-7-6-20-11-22)21-16(23)10-24-14-5-4-12(18)8-13(14)19/h4-8,11,15H,9-10H2,1-3H3,(H,21,23)
• InChIKey: AHNRVLKCYDQANB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenoxy)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]acetamide
• IUPAC传统名: 2-(2,4-difluorophenoxy)-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]acetamide
• 别名: 2-(2,4-difluorophenoxy)-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.404189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.053246
• LogD (pH = 7.4): 2.5176127
• Log P: 2.5846932
• 摩尔折射率: 85.5105 cm^3
• 极化性: 32.766895 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.92
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7