5-ethyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 622335
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: o1c(nnc1CC)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: CCc1nnc(o1)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C16H18N4O2/c1-3-14-19-20-16(22-14)17-9-10-21-13-6-4-5-12-8-7-11(2)18-15(12)13/h4-8H,3,9-10H2,1-2H3,(H,17,20)
• InChIKey: PBWDBYJCVHWSOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-ethyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1,3,4-oxadiazol-2-amine
• 别名: 5-ethyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 10.94074
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.864483
• LogD (pH = 7.4): 1.8682206
• Log P: 1.8683887
• 摩尔折射率: 84.7833 cm^3
• 极化性: 32.5105 Å^3
• 极化表面积: 73.07 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: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.64
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 6