5-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 468140
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: n1c(noc1CCn1c(ncc1)C)C1COCC1
• Canonical SMILES: Cc1nccn1CCc1onc(n1)C1COCC1
• InChI: InChI=1S/C12H16N4O2/c1-9-13-4-6-16(9)5-2-11-14-12(15-18-11)10-3-7-17-8-10/h4,6,10H,2-3,5,7-8H2,1H3
• InChIKey: YRWDHRSTNWTWIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-(2-methylimidazol-1-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.39521307
• LogD (pH = 7.4): 0.4559125
• Log P: 0.7062598
• 摩尔折射率: 66.2254 cm^3
• 极化性: 24.4566 Å^3
• 极化表面积: 65.97 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: 5
• 质子供体: 0
• Log P: -0.5
• LOG S: -1.9
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4