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

• ChemBase编号: 221465
• 分子式: C22H21N5O4
• 平均质量: 419.43324
• 单一同位素质量: 419.15935418
• SMILES: c1(nc(no1)COc1ccc(CC(=O)N)cc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: NC(=O)Cc1ccc(cc1)OCc1noc(n1)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H21N5O4/c23-19(28)11-14-5-7-16(8-6-14)30-13-20-26-22(31-27-20)21(29)24-10-9-15-12-25-18-4-2-1-3-17(15)18/h1-8,12,25H,9-11,13H2,(H2,23,28)(H,24,29)
• InChIKey: CQNXDLPAEPYWEQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277375
• PubChem CID: 29147412

理论计算性质

• Acid pKa: 11.743827
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.1749234
• LogD (pH = 7.4): 2.1749055
• Log P: 2.1749237
• 摩尔折射率: 114.2968 cm^3
• 极化性: 43.7726 Å^3
• 极化表面积: 136.13 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