2-(2,5-dioxoimidazolidin-1-yl)-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]acetamide

• ChemBase编号: 608635
• 分子式: C16H18N6O3
• 平均质量: 342.35252
• 单一同位素质量: 342.14403847
• SMILES: N1(C(=O)NCC1=O)CC(=O)NC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NC(c1ccccc1)CCn1ncnc1
• InChI: InChI=1S/C16H18N6O3/c23-14(9-22-15(24)8-18-16(22)25)20-13(12-4-2-1-3-5-12)6-7-21-11-17-10-19-21/h1-5,10-11,13H,6-9H2,(H,18,25)(H,20,23)
• InChIKey: JKAZEAQZQAYQKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.944792
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.94481146
• LogD (pH = 7.4): -0.94458175
• Log P: -0.9445664
• 摩尔折射率: 100.061 cm^3
• 极化性: 33.566944 Å^3
• 极化表面积: 109.22 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: 2
• Log P: -1.08
• LOG S: -2.08
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 7