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

• ChemBase编号: 746183
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1c(onc1Cc1ccccc1)CN1CC(c2c(c(OC)ccc2)OC)CC1
• Canonical SMILES: COc1c(OC)cccc1C1CCN(C1)Cc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C22H25N3O3/c1-26-19-10-6-9-18(22(19)27-2)17-11-12-25(14-17)15-21-23-20(24-28-21)13-16-7-4-3-5-8-16/h3-10,17H,11-15H2,1-2H3
• InChIKey: RGGSGIPOTVQODH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-5-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-benzyl-5-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole
• 别名: 3-benzyl-5-{[3-(2,3-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): 1.9647697
• LogD (pH = 7.4): 3.4925485
• Log P: 3.7310739
• 摩尔折射率: 108.9241 cm^3
• 极化性: 41.346573 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: 2.62
• LOG S: -3.24
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5