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

• ChemBase编号: 446549
• 分子式: C22H24FN3O4
• 平均质量: 413.4420632
• 单一同位素质量: 413.17508448
• SMILES: c1(nc(on1)CN1C(c2ccc(cc2)F)CCC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCCC1c1ccc(cc1)F
• InChI: InChI=1S/C22H24FN3O4/c1-27-18-11-10-16(20(28-2)21(18)29-3)22-24-19(30-25-22)13-26-12-4-5-17(26)14-6-8-15(23)9-7-14/h6-11,17H,4-5,12-13H2,1-3H3
• InChIKey: HWXKOLYNZYTCBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
• 别名: 5-{[2-(4-fluorophenyl)-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): 2.4776092
• LogD (pH = 7.4): 3.8280962
• Log P: 3.967686
• 摩尔折射率: 121.3847 cm^3
• 极化性: 42.55398 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: 2.83
• LOG S: -3.19
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 4