N-(2-fluoro-5-methylphenyl)-2-({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amino)acetamide

• ChemBase编号: 512149
• 分子式: C14H17FN4O3
• 平均质量: 308.3081832
• 单一同位素质量: 308.12846864
• SMILES: n1c(noc1CNCC(=O)Nc1c(ccc(c1)C)F)COC
• Canonical SMILES: COCc1noc(n1)CNCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C14H17FN4O3/c1-9-3-4-10(15)11(5-9)17-13(20)6-16-7-14-18-12(8-21-2)19-22-14/h3-5,16H,6-8H2,1-2H3,(H,17,20)
• InChIKey: BOVZIUHMHSDHAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.554557
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0575688
• LogD (pH = 7.4): 1.4202644
• Log P: 1.4275913
• 摩尔折射率: 79.9464 cm^3
• 极化性: 29.207611 Å^3
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.1
• LOG S: -2.67
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 7