5-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 522038
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: n1c(c2cc3c(cc2OC)CCC3)onc1C1COCC1
• Canonical SMILES: COc1cc2CCCc2cc1c1onc(n1)C1COCC1
• InChI: InChI=1S/C16H18N2O3/c1-19-14-8-11-4-2-3-10(11)7-13(14)16-17-15(18-21-16)12-5-6-20-9-12/h7-8,12H,2-6,9H2,1H3
• InChIKey: IEFLUVBCLPFBSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-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): 3.1402662
• LogD (pH = 7.4): 3.1402662
• Log P: 3.1402662
• 摩尔折射率: 89.7402 cm^3
• 极化性: 30.137014 Å^3
• 极化表面积: 57.38 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: 2.58
• LOG S: -3.49
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 3