3-(2-acetamidophenoxymethyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 223153
• 分子式: C23H23N5O5
• 平均质量: 449.45922
• 单一同位素质量: 449.16991886
• SMILES: c1(nc(no1)COc1c(NC(=O)C)cccc1)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1onc(n1)COc1ccccc1NC(=O)C)c[nH]2
• InChI: InChI=1S/C23H23N5O5/c1-14(29)26-19-5-3-4-6-20(19)32-13-21-27-23(33-28-21)22(30)24-10-9-15-12-25-18-8-7-16(31-2)11-17(15)18/h3-8,11-12,25H,9-10,13H2,1-2H3,(H,24,30)(H,26,29)
• InChIKey: PKRKDQYXOVKIKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-acetamidophenoxymethyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-(2-acetamidophenoxymethyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide

登记号

• PubChem SID: 164279063
• PubChem CID: 45490736

理论计算性质

• Acid pKa: 11.685501
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.4547913
• LogD (pH = 7.4): 2.4547708
• Log P: 2.4547915
• 摩尔折射率: 122.4932 cm^3
• 极化性: 46.297802 Å^3
• 极化表面积: 131.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds