3-(2,5-dioxoimidazolidin-4-yl)-N-[(2-ethoxypyridin-3-yl)methyl]propanamide

• ChemBase编号: 714175
• 分子式: C14H18N4O4
• 平均质量: 306.31712
• 单一同位素质量: 306.13280508
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CNC(=O)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C14H18N4O4/c1-2-22-13-9(4-3-7-15-13)8-16-11(19)6-5-10-12(20)18-14(21)17-10/h3-4,7,10H,2,5-6,8H2,1H3,(H,16,19)(H2,17,18,20,21)
• InChIKey: HNELGMSXBYEHJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[(2-ethoxypyridin-3-yl)methyl]propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[(2-ethoxypyridin-3-yl)methyl]propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-[(2-ethoxy-3-pyridinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.630542
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5181216
• LogD (pH = 7.4): -0.5200038
• Log P: -0.5174786
• 摩尔折射率: 77.0303 cm^3
• 极化性: 29.689447 Å^3
• 极化表面积: 109.42 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: 3
• Log P: -0.98
• LOG S: -1.91
• 极化表面积: 109.42 Å^2
• 可自由旋转的化学键: 7