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

• ChemBase编号: 223524
• 分子式: C22H21N5O3
• 平均质量: 403.43384
• 单一同位素质量: 403.16443956
• SMILES: c1(nc(no1)CC(=O)NCc1ccccc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cc1noc(n1)C(=O)NCCc1c[nH]c2c1cccc2)NCc1ccccc1
• InChI: InChI=1S/C22H21N5O3/c28-20(25-13-15-6-2-1-3-7-15)12-19-26-22(30-27-19)21(29)23-11-10-16-14-24-18-9-5-4-8-17(16)18/h1-9,14,24H,10-13H2,(H,23,29)(H,25,28)
• InChIKey: MUQHMGGSZQDKFX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279434
• PubChem CID: 49652291

理论计算性质

• Acid pKa: 11.766481
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.834597
• LogD (pH = 7.4): 2.8345802
• Log P: 2.834597
• 摩尔折射率: 112.8805 cm^3
• 极化性: 43.085007 Å^3
• 极化表面积: 112.91 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