5-[2-(2,3-dimethylphenoxy)propan-2-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 851083
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: n1c(onc1C1COCC1)C(Oc1c(c(ccc1)C)C)(C)C
• Canonical SMILES: Cc1cccc(c1C)OC(c1onc(n1)C1COCC1)(C)C
• InChI: InChI=1S/C17H22N2O3/c1-11-6-5-7-14(12(11)2)21-17(3,4)16-18-15(19-22-16)13-8-9-20-10-13/h5-7,13H,8-10H2,1-4H3
• InChIKey: OHQTUUNYYWESGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2,3-dimethylphenoxy)propan-2-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-(2,3-dimethylphenoxy)propan-2-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[1-(2,3-dimethylphenoxy)-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): 3.824783
• LogD (pH = 7.4): 3.824783
• Log P: 3.824783
• 摩尔折射率: 84.9866 cm^3
• 极化性: 32.022076 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: 2.78
• LOG S: -3.78
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 4