5-[2-(2,3-dihydro-1H-inden-5-yloxy)propan-2-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 512505
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: n1c(onc1C1COCC1)C(Oc1cc2c(cc1)CCC2)(C)C
• Canonical SMILES: CC(c1onc(n1)C1COCC1)(Oc1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C18H22N2O3/c1-18(2,17-19-16(20-23-17)14-8-9-21-11-14)22-15-7-6-12-4-3-5-13(12)10-15/h6-7,10,14H,3-5,8-9,11H2,1-2H3
• InChIKey: GIBRHKQRJJBKIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2,3-dihydro-1H-inden-5-yloxy)propan-2-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-(2,3-dihydro-1H-inden-5-yloxy)propan-2-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[1-(2,3-dihydro-1H-inden-5-yloxy)-1-methylethyl]-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): 3.774588
• LogD (pH = 7.4): 3.774588
• Log P: 3.774588
• 摩尔折射率: 87.7854 cm^3
• 极化性: 33.133995 Å^3
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.04
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 4