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

• ChemBase编号: 553209
• 分子式: C13H13N7O2
• 平均质量: 299.28802
• 单一同位素质量: 299.11307269
• SMILES: n1(c(nnn1)CNC(=O)Cc1nonc1C)c1ccccc1
• Canonical SMILES: O=C(Cc1nonc1C)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C13H13N7O2/c1-9-11(17-22-16-9)7-13(21)14-8-12-15-18-19-20(12)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,14,21)
• InChIKey: JPLDVYYCDGDKGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.391845
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.031142822
• LogD (pH = 7.4): -0.031146683
• Log P: -0.031142762
• 摩尔折射率: 79.5491 cm^3
• 极化性: 28.944405 Å^3
• 极化表面积: 111.62 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: -0.05
• LOG S: -2.65
• 极化表面积: 111.62 Å^2
• 可自由旋转的化学键: 5