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

• ChemBase编号: 490502
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)NCCc1ncccc1C
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)NCCc1ncccc1C
• InChI: InChI=1S/C22H26N4O3/c1-16-4-3-14-23-19(16)13-15-24-20(27)10-12-22-26-25-21(29-22)11-7-17-5-8-18(28-2)9-6-17/h3-6,8-9,14H,7,10-13,15H2,1-2H3,(H,24,27)
• InChIKey: MHGCOVCPUZTDSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.945657
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7711781
• LogD (pH = 7.4): 1.9004066
• Log P: 1.9023551
• 摩尔折射率: 110.9374 cm^3
• 极化性: 41.95993 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: 0.28
• LOG S: -5.19
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 9