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

• ChemBase编号: 352051
• 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)NCC(Oc1cnccc1)C
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C22H26N4O4/c1-16(29-18-7-5-13-23-15-18)14-24-20(27)10-12-22-26-25-21(30-22)11-9-17-6-3-4-8-19(17)28-2/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,24,27)
• InChIKey: FCSOBAZLTPDPRE-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-[2-(pyridin-3-yloxy)propyl]propanamide
• IUPAC传统名: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[2-(pyridin-3-yloxy)propyl]propanamide
• 别名: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[2-(3-pyridinyloxy)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.610139
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3387787
• LogD (pH = 7.4): 1.4056593
• Log P: 1.4066006
• 摩尔折射率: 112.0774 cm^3
• 极化性: 42.73576 Å^3
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.77
• LOG S: -4.84
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 10