3-cyano-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}benzamide

• ChemBase编号: 775729
• 分子式: C13H12N4O3
• 平均质量: 272.25938
• 单一同位素质量: 272.09094026
• SMILES: n1c(noc1COC)CNC(=O)c1cc(C#N)ccc1
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1cccc(c1)C#N
• InChI: InChI=1S/C13H12N4O3/c1-19-8-12-16-11(17-20-12)7-15-13(18)10-4-2-3-9(5-10)6-14/h2-5H,7-8H2,1H3,(H,15,18)
• InChIKey: SNIHRMGDPXUSDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}benzamide
• IUPAC传统名: 3-cyano-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}benzamide
• 别名: 3-cyano-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.006134
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.83516604
• LogD (pH = 7.4): 0.835166
• Log P: 0.8351661
• 摩尔折射率: 71.3882 cm^3
• 极化性: 26.003117 Å^3
• 极化表面积: 101.04 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: 0.01
• LOG S: -2.77
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 5