2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-[3-(pyridin-4-yl)propyl]acetamide

• ChemBase编号: 826105
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: N1(C(=O)NC(C1=O)CC(=O)NCCCc1ccncc1)CCC
• Canonical SMILES: CCCN1C(=O)NC(C1=O)CC(=O)NCCCc1ccncc1
• InChI: InChI=1S/C16H22N4O3/c1-2-10-20-15(22)13(19-16(20)23)11-14(21)18-7-3-4-12-5-8-17-9-6-12/h5-6,8-9,13H,2-4,7,10-11H2,1H3,(H,18,21)(H,19,23)
• InChIKey: YTQOYEVQZLZLNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-[3-(pyridin-4-yl)propyl]acetamide
• IUPAC传统名: 2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-[3-(pyridin-4-yl)propyl]acetamide
• 别名: 2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-(3-pyridin-4-ylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.495612
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.119801424
• LogD (pH = 7.4): 0.23472424
• Log P: 0.23650229
• 摩尔折射率: 84.2753 cm^3
• 极化性: 32.626926 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.16
• LOG S: -1.4
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 8