2-(2,5-dioxoimidazolidin-1-yl)-N-[(2-ethoxypyridin-3-yl)methyl]acetamide

• ChemBase编号: 770377
• 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)NCc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CNC(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C13H16N4O4/c1-2-21-12-9(4-3-5-14-12)6-15-10(18)8-17-11(19)7-16-13(17)20/h3-5H,2,6-8H2,1H3,(H,15,18)(H,16,20)
• InChIKey: ZXWOLVVBJYCFEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(2-ethoxypyridin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(2-ethoxypyridin-3-yl)methyl]acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-[(2-ethoxy-3-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.422636
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0320444
• LogD (pH = 7.4): -1.0314811
• Log P: -1.0314327
• 摩尔折射率: 72.7273 cm^3
• 极化性: 27.865515 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: -0.89
• LOG S: -1.88
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 6