5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-3-(2-phenylethyl)-1,2,4-oxadiazole

• ChemBase编号: 590787
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1c(onc1CCc1ccccc1)CN1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)Cc1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C17H23N3O2/c1-21-13-15-9-10-20(11-15)12-17-18-16(19-22-17)8-7-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3
• InChIKey: KWCQYFQHKZCWEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-3-(2-phenylethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-3-(2-phenylethyl)-1,2,4-oxadiazole
• 别名: 5-{[3-(methoxymethyl)-1-pyrrolidinyl]methyl}-3-(2-phenylethyl)-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): 0.70066625
• LogD (pH = 7.4): 2.2971976
• Log P: 2.5979524
• 摩尔折射率: 87.0848 cm^3
• 极化性: 32.936844 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -1.96
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6