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

• ChemBase编号: 221490
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: c1(nc(no1)C)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1onc(n1)C)c[nH]2
• InChI: InChI=1S/C15H16N4O3/c1-9-18-15(22-19-9)14(20)16-6-5-10-8-17-13-4-3-11(21-2)7-12(10)13/h3-4,7-8,17H,5-6H2,1-2H3,(H,16,20)
• InChIKey: BAHOFPLULDITLM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277400
• PubChem CID: 29147475

理论计算性质

• Acid pKa: 11.838739
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6365393
• LogD (pH = 7.4): 1.6365252
• Log P: 1.6365396
• 摩尔折射率: 81.6681 cm^3
• 极化性: 31.056486 Å^3
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 5
• 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