2-(2,5-dioxoimidazolidin-1-yl)-N-[3-(pyridin-3-yloxy)propyl]acetamide

• ChemBase编号: 581665
• 分子式: C13H16N4O4
• 平均质量: 292.29054
• 单一同位素质量: 292.11715501
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCCCOc1cnccc1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCCCOc1cccnc1
• InChI: InChI=1S/C13H16N4O4/c18-11(9-17-12(19)8-16-13(17)20)15-5-2-6-21-10-3-1-4-14-7-10/h1,3-4,7H,2,5-6,8-9H2,(H,15,18)(H,16,20)
• InChIKey: OGMYOOIXZQUZJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[3-(pyridin-3-yloxy)propyl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[3-(pyridin-3-yloxy)propyl]acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-[3-(3-pyridinyloxy)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.81966
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9153488
• LogD (pH = 7.4): -1.8464794
• Log P: -1.8454907
• 摩尔折射率: 72.007 cm^3
• 极化性: 27.866886 Å^3
• 极化表面积: 100.63 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: 5
• 质子供体: 2
• Log P: -1.06
• LOG S: -1.74
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 7