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

• ChemBase编号: 391622
• 分子式: C22H24ClN3O4
• 平均质量: 429.89666
• 单一同位素质量: 429.14553394
• SMILES: c1(nc(on1)CN1CC(c2cc(Cl)ccc2)CC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCC(C1)c1cccc(c1)Cl
• InChI: InChI=1S/C22H24ClN3O4/c1-27-18-8-7-17(20(28-2)21(18)29-3)22-24-19(30-25-22)13-26-10-9-15(12-26)14-5-4-6-16(23)11-14/h4-8,11,15H,9-10,12-13H2,1-3H3
• InChIKey: KIEOIZURXIRDIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2066483
• LogD (pH = 7.4): 3.8185942
• Log P: 4.1363997
• 摩尔折射率: 126.2569 cm^3
• 极化性: 44.67767 Å^3
• 极化表面积: 69.85 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: 7
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.03
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 4