5-(4-tert-butylcyclohexyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 636547
• 分子式: C16H26N2O2
• 平均质量: 278.38984
• 单一同位素质量: 278.19942808
• SMILES: n1c(noc1C1CCC(C(C)(C)C)CC1)C1COCC1
• Canonical SMILES: CC(C1CCC(CC1)c1onc(n1)C1COCC1)(C)C
• InChI: InChI=1S/C16H26N2O2/c1-16(2,3)13-6-4-11(5-7-13)15-17-14(18-20-15)12-8-9-19-10-12/h11-13H,4-10H2,1-3H3
• InChIKey: WXLALDCDCQTRDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-tert-butylcyclohexyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(4-tert-butylcyclohexyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(4-tert-butylcyclohexyl)-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.916791
• LogD (pH = 7.4): 3.9167912
• Log P: 3.9167912
• 摩尔折射率: 79.1104 cm^3
• 极化性: 30.301023 Å^3
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.07
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 3