2-(2,5-dioxoimidazolidin-4-yl)-N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]acetamide

• ChemBase编号: 637352
• 分子式: C13H16N4O4
• 平均质量: 292.29054
• 单一同位素质量: 292.11715501
• SMILES: N1C(=O)NC(C1=O)CC(=O)NCCCn1c(=O)cccc1
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCCCn1ccccc1=O
• InChI: InChI=1S/C13H16N4O4/c18-10(8-9-12(20)16-13(21)15-9)14-5-3-7-17-6-2-1-4-11(17)19/h1-2,4,6,9H,3,5,7-8H2,(H,14,18)(H2,15,16,20,21)
• InChIKey: PCAVERLDRYNGSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-4-yl)-N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-4-yl)-N-[3-(2-oxopyridin-1-yl)propyl]acetamide
• 别名: 2-(2,5-dioxoimidazolidin-4-yl)-N-[3-(2-oxopyridin-1(2H)-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.6287155
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9775939
• LogD (pH = 7.4): -1.98009
• Log P: -1.977562
• 摩尔折射率: 74.1327 cm^3
• 极化性: 27.709253 Å^3
• 极化表面积: 107.61 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: 4
• 质子供体: 3
• Log P: -2.51
• LOG S: -0.5
• 极化表面积: 109.3 Å^2
• 可自由旋转的化学键: 6