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

• ChemBase编号: 463025
• 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)NCC(Oc1cnccc1)C
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C13H16N4O4/c1-9(21-10-3-2-4-14-6-10)5-15-11(18)8-17-12(19)7-16-13(17)20/h2-4,6,9H,5,7-8H2,1H3,(H,15,18)(H,16,20)
• InChIKey: ZVRHEVRICXHIQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.654384
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5566976
• LogD (pH = 7.4): -1.4898406
• Log P: -1.4888754
• 摩尔折射率: 71.5604 cm^3
• 极化性: 27.866695 Å^3
• 极化表面积: 100.63 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: 5
• 质子供体: 2
• Log P: -1.21
• LOG S: -1.61
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 6