3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[(5-fluoro-2-methylphenyl)methyl]propanamide

• ChemBase编号: 424521
• 分子式: C22H24FN3O4
• 平均质量: 413.4420632
• 单一同位素质量: 413.17508448
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)NCc1c(ccc(c1)F)C
• Canonical SMILES: COc1ccc(cc1Cc1nnc(o1)CCC(=O)NCc1cc(F)ccc1C)OC
• InChI: InChI=1S/C22H24FN3O4/c1-14-4-5-17(23)10-16(14)13-24-20(27)8-9-21-25-26-22(30-21)12-15-11-18(28-2)6-7-19(15)29-3/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,24,27)
• InChIKey: ZFJFJCGWUIZFRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[(5-fluoro-2-methylphenyl)methyl]propanamide
• IUPAC传统名: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[(5-fluoro-2-methylphenyl)methyl]propanamide
• 别名: 3-[5-(2,5-dimethoxybenzyl)-1,3,4-oxadiazol-2-yl]-N-(5-fluoro-2-methylbenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.038788
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3420048
• LogD (pH = 7.4): 2.3420048
• Log P: 2.342005
• 摩尔折射率: 110.9957 cm^3
• 极化性: 41.47556 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.79
• LOG S: -5.12
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7