5-tert-butyl-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 768353
• 分子式: C15H18N6O2
• 平均质量: 314.34242
• 单一同位素质量: 314.14912385
• SMILES: n1c(noc1CCNc1oc(nn1)C(C)(C)C)c1cnccc1
• Canonical SMILES: CC(c1nnc(o1)NCCc1onc(n1)c1cccnc1)(C)C
• InChI: InChI=1S/C15H18N6O2/c1-15(2,3)13-19-20-14(22-13)17-8-6-11-18-12(21-23-11)10-5-4-7-16-9-10/h4-5,7,9H,6,8H2,1-3H3,(H,17,20)
• InChIKey: SAWWRJYZIPHJFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.698572
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1388311
• LogD (pH = 7.4): 2.1445613
• Log P: 2.1446564
• 摩尔折射率: 97.3031 cm^3
• 极化性: 31.606216 Å^3
• 极化表面积: 102.76 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: 1
• Log P: 2.12
• LOG S: -2.85
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 6