N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-2-(2,5-dioxo-1-propylimidazolidin-4-yl)acetamide

• ChemBase编号: 563439
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: N1(C(=O)NC(C1=O)CC(=O)NCCn1c(c(nc1)C)C)CCC
• Canonical SMILES: CCCN1C(=O)NC(C1=O)CC(=O)NCCn1cnc(c1C)C
• InChI: InChI=1S/C15H23N5O3/c1-4-6-20-14(22)12(18-15(20)23)8-13(21)16-5-7-19-9-17-10(2)11(19)3/h9,12H,4-8H2,1-3H3,(H,16,21)(H,18,23)
• InChIKey: RFDYNKJPLGLPSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-2-(2,5-dioxo-1-propylimidazolidin-4-yl)acetamide
• IUPAC传统名: N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-(2,5-dioxo-1-propylimidazolidin-4-yl)acetamide
• 别名: N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-2-(2,5-dioxo-1-propylimidazolidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.517568
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7282908
• LogD (pH = 7.4): -0.9309794
• Log P: -0.7656699
• 摩尔折射率: 84.1453 cm^3
• 极化性: 32.071205 Å^3
• 极化表面积: 96.33 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: -0.49
• LOG S: -2.44
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7