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

• ChemBase编号: 223621
• 分子式: C21H19N5O4
• 平均质量: 405.40666
• 单一同位素质量: 405.14370411
• SMILES: c1(nc(no1)COc1c(C(=O)N)cccc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1onc(n1)COc1ccccc1C(=O)N)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H19N5O4/c22-19(27)15-6-2-4-8-17(15)29-12-18-25-21(30-26-18)20(28)23-10-9-13-11-24-16-7-3-1-5-14(13)16/h1-8,11,24H,9-10,12H2,(H2,22,27)(H,23,28)
• InChIKey: SEWIRMBDGLBIJZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279531
• PubChem CID: 49652366

理论计算性质

• Acid pKa: 11.738731
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.0984354
• LogD (pH = 7.4): 2.0984178
• Log P: 2.0984359
• 摩尔折射率: 110.2454 cm^3
• 极化性: 41.726612 Å^3
• 极化表面积: 136.13 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