3-(oxolan-3-yl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 355115
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: n1c(noc1c1cc2c(cc1)CCCC2)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C16H18N2O2/c1-2-4-12-9-13(6-5-11(12)3-1)16-17-15(18-20-16)14-7-8-19-10-14/h5-6,9,14H,1-4,7-8,10H2
• InChIKey: DXRKRNIOEBJHLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazole
• 别名: 3-(tetrahydrofuran-3-yl)-5-(5,6,7,8-tetrahydronaphthalen-2-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): 3.7565894
• LogD (pH = 7.4): 3.7565897
• Log P: 3.7565897
• 摩尔折射率: 87.878 cm^3
• 极化性: 29.443457 Å^3
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.09
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 2