N-[2-(2,4-dimethylphenoxy)ethyl]-3-(2,5-dioxoimidazolidin-4-yl)-N-methylpropanamide

• ChemBase编号: 621662
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N(CCOc1c(cc(cc1)C)C)C
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N(CCOc1ccc(cc1C)C)C
• InChI: InChI=1S/C17H23N3O4/c1-11-4-6-14(12(2)10-11)24-9-8-20(3)15(21)7-5-13-16(22)19-17(23)18-13/h4,6,10,13H,5,7-9H2,1-3H3,(H2,18,19,22,23)
• InChIKey: KNTAGNXUTFLJEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-dimethylphenoxy)ethyl]-3-(2,5-dioxoimidazolidin-4-yl)-N-methylpropanamide
• IUPAC传统名: N-[2-(2,4-dimethylphenoxy)ethyl]-3-(2,5-dioxoimidazolidin-4-yl)-N-methylpropanamide
• 别名: N-[2-(2,4-dimethylphenoxy)ethyl]-3-(2,5-dioxoimidazolidin-4-yl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 9.636294
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0766635
• LogD (pH = 7.4): 1.0742105
• Log P: 1.076695
• 摩尔折射率: 88.5806 cm^3
• 极化性: 34.056652 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 0.69
• LOG S: -2.22
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7