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

• ChemBase编号: 221755
• 分子式: C22H21N5O4
• 平均质量: 419.43324
• 单一同位素质量: 419.15935418
• SMILES: c1(nc(no1)COc1ccc(NC(=O)C)cc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CC(=O)Nc1ccc(cc1)OCc1noc(n1)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H21N5O4/c1-14(28)25-16-6-8-17(9-7-16)30-13-20-26-22(31-27-20)21(29)23-11-10-15-12-24-19-5-3-2-4-18(15)19/h2-9,12,24H,10-11,13H2,1H3,(H,23,29)(H,25,28)
• InChIKey: HCGGHONIWHRRHX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277665
• PubChem CID: 29148153

理论计算性质

• Acid pKa: 11.743665
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.6508756
• LogD (pH = 7.4): 2.6508577
• Log P: 2.6508758
• 摩尔折射率: 116.03 cm^3
• 极化性: 43.76276 Å^3
• 极化表面积: 122.14 Å^2
• 可自由旋转的化学键: 8
• 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