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

• ChemBase编号: 541828
• 分子式: C14H18N6O3
• 平均质量: 318.33112
• 单一同位素质量: 318.14403847
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CNCCOc1nonc1C
• Canonical SMILES: Cc1nonc1OCCNCc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C14H18N6O3/c1-9-4-5-11(20(9)3)14-17-16-12(22-14)8-15-6-7-21-13-10(2)18-23-19-13/h4-5,15H,6-8H2,1-3H3
• InChIKey: WZPYFYZFOPDVRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4129508
• LogD (pH = 7.4): -0.12517907
• Log P: -0.0071837185
• 摩尔折射率: 95.1707 cm^3
• 极化性: 31.235254 Å^3
• 极化表面积: 104.03 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: 1.12
• LOG S: -1.47
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 7