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

• ChemBase编号: 315789
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c1(nonc1C)OCCNCC(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CNCCOc1nonc1C
• InChI: InChI=1S/C15H20N4O3/c1-10-4-5-13(11(2)8-10)17-14(20)9-16-6-7-21-15-12(3)18-22-19-15/h4-5,8,16H,6-7,9H2,1-3H3,(H,17,20)
• InChIKey: VCFBSSNPPCVPIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.959172
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5706207
• LogD (pH = 7.4): 1.1435574
• Log P: 1.7049721
• 摩尔折射率: 84.9655 cm^3
• 极化性: 31.135874 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: 2.4
• LOG S: -3.47
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 7