2-(2,5-dioxoimidazolidin-1-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 539863
• 分子式: C14H14N6O3
• 平均质量: 314.29936
• 单一同位素质量: 314.11273834
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C14H14N6O3/c21-12(7-19-13(22)6-17-14(19)23)16-5-10-3-1-2-4-11(10)20-9-15-8-18-20/h1-4,8-9H,5-7H2,(H,16,21)(H,17,23)
• InChIKey: ABOLIXCHIQJJKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.880567
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2081531
• LogD (pH = 7.4): -1.2080711
• Log P: -1.2080556
• 摩尔折射率: 80.8947 cm^3
• 极化性: 30.550173 Å^3
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.42
• LOG S: -1.59
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 5