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

• ChemBase编号: 380281
• 分子式: C12H11N5O3
• 平均质量: 273.24744
• 单一同位素质量: 273.08618924
• SMILES: n1c(onc1CNc1oc(nn1)C1CC1)c1occc1
• Canonical SMILES: c1coc(c1)c1onc(n1)CNc1nnc(o1)C1CC1
• InChI: InChI=1S/C12H11N5O3/c1-2-8(18-5-1)11-14-9(17-20-11)6-13-12-16-15-10(19-12)7-3-4-7/h1-2,5,7H,3-4,6H2,(H,13,16)
• InChIKey: KDSGRHJDPJIPBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.694935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1826226
• LogD (pH = 7.4): 1.1621723
• Log P: 1.1828908
• 摩尔折射率: 80.7225 cm^3
• 极化性: 25.156954 Å^3
• 极化表面积: 103.01 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: 0.24
• LOG S: -1.87
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 5