3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-N-[3-(pyridin-3-yloxy)propyl]propanamide

• ChemBase编号: 354359
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: n1nc(oc1CCC(=O)NCCCOc1cnccc1)CCCCc1ccccc1
• Canonical SMILES: O=C(CCc1nnc(o1)CCCCc1ccccc1)NCCCOc1cccnc1
• InChI: InChI=1S/C23H28N4O3/c28-21(25-16-7-17-29-20-11-6-15-24-18-20)13-14-23-27-26-22(30-23)12-5-4-10-19-8-2-1-3-9-19/h1-3,6,8-9,11,15,18H,4-5,7,10,12-14,16-17H2,(H,25,28)
• InChIKey: INAQGWSVHFPLIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.809763
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.026936
• LogD (pH = 7.4): 2.0958216
• Log P: 2.096794
• 摩尔折射率: 115.2628 cm^3
• 极化性: 43.8791 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.93
• LOG S: -5.58
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 13