5-cyclopentyl-3-{[4-(oxolan-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,4-oxadiazole

• ChemBase编号: 431150
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: n1c(noc1C1CCCC1)Cn1nnc(c1)C1COCC1
• Canonical SMILES: C1CCC(C1)c1onc(n1)Cn1nnc(c1)C1CCOC1
• InChI: InChI=1S/C14H19N5O2/c1-2-4-10(3-1)14-15-13(17-21-14)8-19-7-12(16-18-19)11-5-6-20-9-11/h7,10-11H,1-6,8-9H2
• InChIKey: YJKLLSQMGKCDLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopentyl-3-{[4-(oxolan-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 5-cyclopentyl-3-{[4-(oxolan-3-yl)-1,2,3-triazol-1-yl]methyl}-1,2,4-oxadiazole
• 别名: 5-cyclopentyl-3-{[4-(tetrahydrofuran-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8235837
• LogD (pH = 7.4): 1.823587
• Log P: 1.823587
• 摩尔折射率: 87.6869 cm^3
• 极化性: 28.464365 Å^3
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.51
• LOG S: -1.75
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 4