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

• ChemBase编号: 850277
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: N1(C(=O)NC(=O)C1(C)C)CC(=O)N(Cc1c(F)cccc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)CN1C(=O)NC(=O)C1(C)C)Cc1ccccc1F)C
• InChI: InChI=1S/C18H24FN3O3/c1-5-12(2)21(10-13-8-6-7-9-14(13)19)15(23)11-22-17(25)20-16(24)18(22,3)4/h6-9,12H,5,10-11H2,1-4H3,(H,20,24,25)
• InChIKey: LZGAXPKVKVGMCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-N-[(2-fluorophenyl)methyl]acetamide
• IUPAC传统名: 2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-N-[(2-fluorophenyl)methyl]-N-(sec-butyl)acetamide
• 别名: N-(sec-butyl)-2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-N-(2-fluorobenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.894607
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0564418
• LogD (pH = 7.4): 2.0550866
• Log P: 2.056459
• 摩尔折射率: 91.3706 cm^3
• 极化性: 35.04698 Å^3
• 极化表面积: 69.72 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: 3.0
• LOG S: -4.3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6