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

• ChemBase编号: 837473
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1c(onc1Cc1ccccc1)CN1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)Cc1onc(n1)Cc1ccccc1)OC
• InChI: InChI=1S/C22H25N3O3/c1-26-18-8-9-20(27-2)19(13-18)17-10-11-25(14-17)15-22-23-21(24-28-22)12-16-6-4-3-5-7-16/h3-9,13,17H,10-12,14-15H2,1-2H3
• InChIKey: RYKKCHSJIWLSHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-5-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-benzyl-5-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole
• 别名: 3-benzyl-5-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]methyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9878856
• LogD (pH = 7.4): 3.50246
• Log P: 3.7310739
• 摩尔折射率: 108.9241 cm^3
• 极化性: 41.344173 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.34
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5