5-methyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 828484
• 分子式: C11H15N5O3
• 平均质量: 265.2685
• 单一同位素质量: 265.11748937
• SMILES: n1c(onc1CCNc1oc(nn1)C)C1OCCC1
• Canonical SMILES: Cc1nnc(o1)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C11H15N5O3/c1-7-14-15-11(18-7)12-5-4-9-13-10(19-16-9)8-3-2-6-17-8/h8H,2-6H2,1H3,(H,12,15)
• InChIKey: CJTRLJBAYLFURA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.923299
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.07973365
• LogD (pH = 7.4): 0.079740904
• Log P: 0.07975372
• 摩尔折射率: 68.7106 cm^3
• 极化性: 24.180944 Å^3
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.65
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 5