5-[(4,6-dimethyl-1-benzofuran-3-yl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 566944
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: n1c(noc1Cc1c2c(oc1)cc(cc2C)C)C1COCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)occ2Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C17H18N2O3/c1-10-5-11(2)16-13(9-21-14(16)6-10)7-15-18-17(19-22-15)12-3-4-20-8-12/h5-6,9,12H,3-4,7-8H2,1-2H3
• InChIKey: YOIGCXKAYZPAOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4,6-dimethyl-1-benzofuran-3-yl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[(4,6-dimethyl-1-benzofuran-3-yl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[(4,6-dimethyl-1-benzofuran-3-yl)methyl]-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): 3.6245892
• LogD (pH = 7.4): 3.6245892
• Log P: 3.6245892
• 摩尔折射率: 83.3803 cm^3
• 极化性: 31.942736 Å^3
• 极化表面积: 61.29 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: 5
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.67
• 极化表面积: 61.29 Å^2
• 可自由旋转的化学键: 3