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

• ChemBase编号: 708679
• 分子式: C22H24ClN3O3
• 平均质量: 413.89726
• 单一同位素质量: 413.15061932
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN1CC(c2c(Cl)cccc2)CC1
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN1CCC(C1)c1ccccc1Cl
• InChI: InChI=1S/C22H24ClN3O3/c1-27-19-8-7-15(11-20(19)28-2)12-21-24-22(29-25-21)14-26-10-9-16(13-26)17-5-3-4-6-18(17)23/h3-8,11,16H,9-10,12-14H2,1-2H3
• InChIKey: QGRDLBKLVMEUDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl}-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-{[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl}-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole
• 别名: 5-{[3-(2-chlorophenyl)-1-pyrrolidinyl]methyl}-3-(3,4-dimethoxybenzyl)-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): 2.6874945
• LogD (pH = 7.4): 4.118558
• Log P: 4.295262
• 摩尔折射率: 113.7289 cm^3
• 极化性: 43.22522 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: 3.96
• LOG S: -3.85
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5