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

• ChemBase编号: 704164
• 分子式: C13H13N7O3
• 平均质量: 315.28742
• 单一同位素质量: 315.10798731
• SMILES: n1(c(nnn1)CNC(=O)CN1C(=O)NC(=O)C1)c1ccccc1
• Canonical SMILES: O=C(CN1CC(=O)NC1=O)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C13H13N7O3/c21-11(7-19-8-12(22)15-13(19)23)14-6-10-16-17-18-20(10)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,14,21)(H,15,22,23)
• InChIKey: SCUBTGDGYZNCKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.617268
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4967965
• LogD (pH = 7.4): -1.4993589
• Log P: -1.4967637
• 摩尔折射率: 79.6208 cm^3
• 极化性: 29.737377 Å^3
• 极化表面积: 122.11 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: 6
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.25
• 极化表面积: 122.11 Å^2
• 可自由旋转的化学键: 5