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

• ChemBase编号: 220875
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: n1c(onc1c1cc(c(cc1)OC)OC)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1cc(ccc1OC)c1noc(n1)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H20N4O4/c1-27-17-8-7-13(11-18(17)28-2)19-24-21(29-25-19)20(26)22-10-9-14-12-23-16-6-4-3-5-15(14)16/h3-8,11-12,23H,9-10H2,1-2H3,(H,22,26)
• InChIKey: UGLVLZNDCWMFPJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276785
• PubChem CID: 42506954

理论计算性质

• Acid pKa: 12.292481
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2837949
• LogD (pH = 7.4): 3.2837899
• Log P: 3.283795
• 摩尔折射率: 118.918 cm^3
• 极化性: 42.07432 Å^3
• 极化表面积: 102.27 Å^2
• 可自由旋转的化学键: 7
• 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