{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amine

• ChemBase编号: 408093
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: n1c(noc1CNCCOc1nonc1C)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)CNCCOc1nonc1C
• InChI: InChI=1S/C15H17N5O3/c1-10-5-3-4-6-12(10)14-17-13(22-19-14)9-16-7-8-21-15-11(2)18-23-20-15/h3-6,16H,7-9H2,1-2H3
• InChIKey: RGKJIFKJYXUGHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1705322
• LogD (pH = 7.4): 2.4090474
• Log P: 2.511386
• 摩尔折射率: 95.5292 cm^3
• 极化性: 31.72522 Å^3
• 极化表面积: 99.1 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: 8
• 质子供体: 1
• Log P: 2.5
• LOG S: -2.62
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 7