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

• ChemBase编号: 655707
• 分子式: C15H17N7O3
• 平均质量: 343.34058
• 单一同位素质量: 343.13928744
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1n(nnn1)c1ccccc1)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C15H17N7O3/c1-20-11(14(24)21(2)15(20)25)8-13(23)16-9-12-17-18-19-22(12)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,16,23)
• InChIKey: VCINXLAICZJWBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0178175
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8241187
• LogD (pH = 7.4): -0.82411957
• Log P: -0.8241187
• 摩尔折射率: 88.9622 cm^3
• 极化性: 33.38788 Å^3
• 极化表面积: 113.32 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: 1
• Log P: -1.27
• LOG S: -1.93
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 5