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

• ChemBase编号: 223089
• 分子式: C23H23N5O4
• 平均质量: 433.45982
• 单一同位素质量: 433.17500424
• SMILES: c1(nc(no1)CC(=O)NCc1ccccc1)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1onc(n1)CC(=O)NCc1ccccc1)c[nH]2
• InChI: InChI=1S/C23H23N5O4/c1-31-17-7-8-19-18(11-17)16(14-25-19)9-10-24-22(30)23-27-20(28-32-23)12-21(29)26-13-15-5-3-2-4-6-15/h2-8,11,14,25H,9-10,12-13H2,1H3,(H,24,30)(H,26,29)
• InChIKey: BGHHQHVMMXNTAV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278999
• PubChem CID: 45490685

理论计算性质

• Acid pKa: 11.766508
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.6385128
• LogD (pH = 7.4): 2.638496
• Log P: 2.638513
• 摩尔折射率: 119.3437 cm^3
• 极化性: 45.611263 Å^3
• 极化表面积: 122.14 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