2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-(1,2-oxazol-3-ylmethyl)-2-phenylacetamide

• ChemBase编号: 600349
• 分子式: C14H14N6O2
• 平均质量: 298.29996
• 单一同位素质量: 298.11782372
• SMILES: n1(nnnc1C)C(C(=O)NCc1nocc1)c1ccccc1
• Canonical SMILES: O=C(C(n1nnnc1C)c1ccccc1)NCc1nocc1
• InChI: InChI=1S/C14H14N6O2/c1-10-16-18-19-20(10)13(11-5-3-2-4-6-11)14(21)15-9-12-7-8-22-17-12/h2-8,13H,9H2,1H3,(H,15,21)
• InChIKey: YVVXQFWUVZVMNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-(1,2-oxazol-3-ylmethyl)-2-phenylacetamide
• IUPAC传统名: 2-(5-methyl-1,2,3,4-tetrazol-1-yl)-N-(1,2-oxazol-3-ylmethyl)-2-phenylacetamide
• 别名: N-(3-isoxazolylmethyl)-2-(5-methyl-1H-tetrazol-1-yl)-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.347981
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4774124
• LogD (pH = 7.4): 0.47740868
• Log P: 0.477413
• 摩尔折射率: 90.6691 cm^3
• 极化性: 29.126623 Å^3
• 极化表面积: 98.73 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: 7
• 质子供体: 1
• Log P: 0.27
• LOG S: -2.51
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 5