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

• ChemBase编号: 350601
• 分子式: C21H22ClN3O3
• 平均质量: 399.87068
• 单一同位素质量: 399.13496926
• SMILES: n1c(noc1CN1CC(c2c(c(OC)ccc2)OC)CC1)c1cc(Cl)ccc1
• Canonical SMILES: COc1c(OC)cccc1C1CCN(C1)Cc1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C21H22ClN3O3/c1-26-18-8-4-7-17(20(18)27-2)15-9-10-25(12-15)13-19-23-21(24-28-19)14-5-3-6-16(22)11-14/h3-8,11,15H,9-10,12-13H2,1-2H3
• InChIKey: SKXBNCPYDSNWRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-5-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-(3-chlorophenyl)-5-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole
• 别名: 3-(3-chlorophenyl)-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): 2.1674235
• LogD (pH = 7.4): 3.8715339
• Log P: 4.3324842
• 摩尔折射率: 119.7937 cm^3
• 极化性: 42.14467 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.59
• LOG S: -3.81
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 4