2-({[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)-N-(2,4-dimethylphenyl)acetamide

• ChemBase编号: 670481
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: n1c(onc1CNCC(=O)Nc1c(cc(cc1)C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CNCc1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H20N4O4/c1-12-3-5-15(13(2)7-12)22-19(25)10-21-9-18-23-20(28-24-18)14-4-6-16-17(8-14)27-11-26-16/h3-8,21H,9-11H2,1-2H3,(H,22,25)
• InChIKey: UJTXBHSHIJPDAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.958746
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9712348
• LogD (pH = 7.4): 3.5258572
• Log P: 3.5404356
• 摩尔折射率: 114.7456 cm^3
• 极化性: 39.5668 Å^3
• 极化表面积: 98.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.62
• 极化表面积: 98.51 Å^2
• 可自由旋转的化学键: 6