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

• ChemBase编号: 435151
• 分子式: C23H26FN3O4
• 平均质量: 427.4686432
• 单一同位素质量: 427.19073455
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)NC(c1ccc(cc1)F)CC
• Canonical SMILES: CCC(c1ccc(cc1)F)NC(=O)CCc1nnc(o1)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C23H26FN3O4/c1-4-19(15-5-7-17(24)8-6-15)25-21(28)11-12-22-26-27-23(31-22)14-16-13-18(29-2)9-10-20(16)30-3/h5-10,13,19H,4,11-12,14H2,1-3H3,(H,25,28)
• InChIKey: FGHBZUJNMIWNHD-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-[1-(4-fluorophenyl)propyl]propanamide
• IUPAC传统名: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[1-(4-fluorophenyl)propyl]propanamide
• 别名: 3-[5-(2,5-dimethoxybenzyl)-1,3,4-oxadiazol-2-yl]-N-[1-(4-fluorophenyl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.992827
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.767681
• LogD (pH = 7.4): 2.767681
• Log P: 2.767681
• 摩尔折射率: 114.8973 cm^3
• 极化性: 43.38139 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.95
• LOG S: -5.51
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7