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

• ChemBase编号: 222674
• 分子式: C21H19N5O3
• 平均质量: 389.40726
• 单一同位素质量: 389.14878949
• SMILES: c1(nc(no1)CC(=O)Nc1ccccc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Nc1ccccc1)Cc1noc(n1)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H19N5O3/c27-19(24-15-6-2-1-3-7-15)12-18-25-21(29-26-18)20(28)22-11-10-14-13-23-17-9-5-4-8-16(14)17/h1-9,13,23H,10-12H2,(H,22,28)(H,24,27)
• InChIKey: OCZILTOERPUAEB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278584
• PubChem CID: 39378370

理论计算性质

• Acid pKa: 11.763441
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.1552386
• LogD (pH = 7.4): 3.1552217
• Log P: 3.1552389
• 摩尔折射率: 109.8263 cm^3
• 极化性: 41.236576 Å^3
• 极化表面积: 112.91 Å^2
• 可自由旋转的化学键: 7
• 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