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

• ChemBase编号: 496025
• 分子式: C22H24FN3O4
• 平均质量: 413.4420632
• 单一同位素质量: 413.17508448
• SMILES: c1(nc(on1)CN1CC(c2ccc(cc2)F)CC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C22H24FN3O4/c1-27-18-9-8-17(20(28-2)21(18)29-3)22-24-19(30-25-22)13-26-11-10-15(12-26)14-4-6-16(23)7-5-14/h4-9,15H,10-13H2,1-3H3
• InChIKey: CBIPHGRENOYLIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
• 别名: 5-{[3-(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): 1.3178523
• LogD (pH = 7.4): 3.080803
• Log P: 3.7191825
• 摩尔折射率: 121.6685 cm^3
• 极化性: 42.481075 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: 2.62
• LOG S: -3.77
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 4