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

• ChemBase编号: 724961
• 分子式: C11H15N5O2
• 平均质量: 249.2691
• 单一同位素质量: 249.12257475
• SMILES: n1c(noc1CCNc1oc(nn1)CC)C1CC1
• Canonical SMILES: CCc1nnc(o1)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C11H15N5O2/c1-2-8-14-15-11(17-8)12-6-5-9-13-10(16-18-9)7-3-4-7/h7H,2-6H2,1H3,(H,12,15)
• InChIKey: LQJYRCMBOROJAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.831262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1236959
• LogD (pH = 7.4): 1.1236898
• Log P: 1.1237054
• 摩尔折射率: 66.997 cm^3
• 极化性: 23.351305 Å^3
• 极化表面积: 89.87 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: 6
• 质子供体: 1
• Log P: -0.04
• LOG S: -2.29
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 6