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

• ChemBase编号: 373031
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: n1c(onc1C1COCC1)C1(c2ccccc2)CCCCC1
• Canonical SMILES: C1CCC(CC1)(c1ccccc1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C18H22N2O2/c1-3-7-15(8-4-1)18(10-5-2-6-11-18)17-19-16(20-22-17)14-9-12-21-13-14/h1,3-4,7-8,14H,2,5-6,9-13H2
• InChIKey: ANBXIIPVDNBEHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-(1-phenylcyclohexyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-(1-phenylcyclohexyl)-1,2,4-oxadiazole
• 别名: 5-(1-phenylcyclohexyl)-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): 4.266568
• LogD (pH = 7.4): 4.2665687
• Log P: 4.2665687
• 摩尔折射率: 96.0275 cm^3
• 极化性: 32.515793 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: 3.22
• LOG S: -4.13
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 3