5-cyclopropyl-N-[(2-ethoxypyridin-3-yl)methyl]-1,3,4-oxadiazol-2-amine

• ChemBase编号: 444487
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: o1c(nnc1NCc1c(nccc1)OCC)C1CC1
• Canonical SMILES: CCOc1ncccc1CNc1nnc(o1)C1CC1
• InChI: InChI=1S/C13H16N4O2/c1-2-18-11-10(4-3-7-14-11)8-15-13-17-16-12(19-13)9-5-6-9/h3-4,7,9H,2,5-6,8H2,1H3,(H,15,17)
• InChIKey: GWSYBLXAPLXHLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[(2-ethoxypyridin-3-yl)methyl]-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-cyclopropyl-N-[(2-ethoxypyridin-3-yl)methyl]-1,3,4-oxadiazol-2-amine
• 别名: 5-cyclopropyl-N-[(2-ethoxypyridin-3-yl)methyl]-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 10.482749
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.314354
• LogD (pH = 7.4): 1.3146209
• Log P: 1.3149695
• 摩尔折射率: 72.4716 cm^3
• 极化性: 26.23345 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: 0.98
• LOG S: -2.61
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 6