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

• ChemBase编号: 716607
• 分子式: C16H19N7O3
• 平均质量: 357.36716
• 单一同位素质量: 357.1549375
• SMILES: N1(C(=O)NC(C1=O)CC(=O)NCc1n(nnn1)c1ccccc1)CCC
• Canonical SMILES: CCCN1C(=O)NC(C1=O)CC(=O)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C16H19N7O3/c1-2-8-22-15(25)12(18-16(22)26)9-14(24)17-10-13-19-20-21-23(13)11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,17,24)(H,18,26)
• InChIKey: VTCDBIBSTPJBKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.219645
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.1684652
• LogD (pH = 7.4): -0.1685293
• Log P: -0.16846436
• 摩尔折射率: 93.3381 cm^3
• 极化性: 35.21591 Å^3
• 极化表面积: 122.11 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: 6
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.14
• 极化表面积: 122.11 Å^2
• 可自由旋转的化学键: 7