2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]acetamide

• ChemBase编号: 663643
• 分子式: C17H22FN3O3
• 平均质量: 335.3732832
• 单一同位素质量: 335.1645198
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NC(Cc1ccc(F)cc1)(C)C)C)C
• Canonical SMILES: CN1C(=O)N(C(=O)C1CC(=O)NC(Cc1ccc(cc1)F)(C)C)C
• InChI: InChI=1S/C17H22FN3O3/c1-17(2,10-11-5-7-12(18)8-6-11)19-14(22)9-13-15(23)21(4)16(24)20(13)3/h5-8,13H,9-10H2,1-4H3,(H,19,22)
• InChIKey: VKZHYVPNXPTSPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[2-(4-fluorophenyl)-1,1-dimethylethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.102351
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1938053
• LogD (pH = 7.4): 1.1938053
• Log P: 1.1938055
• 摩尔折射率: 86.7287 cm^3
• 极化性: 33.21999 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.24
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5