3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[2-(6-methylpyridin-2-yl)ethyl]propanamide

• ChemBase编号: 610160
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: n1nc(oc1CCc1cc(OC)ccc1)CCC(=O)NCCc1nc(ccc1)C
• Canonical SMILES: COc1cccc(c1)CCc1nnc(o1)CCC(=O)NCCc1cccc(n1)C
• InChI: InChI=1S/C22H26N4O3/c1-16-5-3-7-18(24-16)13-14-23-20(27)10-12-22-26-25-21(29-22)11-9-17-6-4-8-19(15-17)28-2/h3-8,15H,9-14H2,1-2H3,(H,23,27)
• InChIKey: QWAMHAKVAHIMCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[2-(6-methylpyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[2-(6-methylpyridin-2-yl)ethyl]propanamide
• 别名: 3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[2-(6-methyl-2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.929705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3313811
• LogD (pH = 7.4): 1.5173148
• Log P: 1.520304
• 摩尔折射率: 110.4877 cm^3
• 极化性: 41.960686 Å^3
• 极化表面积: 90.14 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: 0.33
• LOG S: -5.46
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 9