3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[3-(pyridin-3-yloxy)propyl]propanamide

• ChemBase编号: 424681
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)NCCCOc1cnccc1
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)NCCCOc1cccnc1
• InChI: InChI=1S/C22H26N4O4/c1-28-19-8-3-2-6-17(19)9-11-21-25-26-22(30-21)12-10-20(27)24-14-5-15-29-18-7-4-13-23-16-18/h2-4,6-8,13,16H,5,9-12,14-15H2,1H3,(H,24,27)
• InChIKey: BPZGQGLEAYXRNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[3-(pyridin-3-yloxy)propyl]propanamide
• IUPAC传统名: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[3-(pyridin-3-yloxy)propyl]propanamide
• 别名: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[3-(3-pyridinyloxy)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.708307
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9801274
• LogD (pH = 7.4): 1.0490129
• Log P: 1.0499853
• 摩尔折射率: 112.524 cm^3
• 极化性: 42.73596 Å^3
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.79
• LOG S: -4.75
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 11