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

• ChemBase编号: 560448
• 分子式: C14H15N7O2
• 平均质量: 313.3146
• 单一同位素质量: 313.12872276
• SMILES: n1c(noc1CN(C(=O)Cn1nnnc1)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(C(=O)Cn1cnnn1)C
• InChI: InChI=1S/C14H15N7O2/c1-10-4-3-5-11(6-10)14-16-12(23-17-14)7-20(2)13(22)8-21-9-15-18-19-21/h3-6,9H,7-8H2,1-2H3
• InChIKey: QJHTWCMAHANNAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0581414
• LogD (pH = 7.4): 1.0581414
• Log P: 1.0581414
• 摩尔折射率: 106.2428 cm^3
• 极化性: 30.782856 Å^3
• 极化表面积: 102.83 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: 0
• Log P: 0.9
• LOG S: -2.26
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 5