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

• ChemBase编号: 33455
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: c1(nc(no1)CN)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: NCc1noc(n1)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C14H15N5O2/c15-7-12-18-14(21-19-12)13(20)16-6-5-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,17H,5-7,15H2,(H,16,20)
• InChIKey: PYPCFOKMIHMBQS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12026799
• PubChem SID: 160996762
• PubChem CID: 25219214

理论计算性质

• Acid pKa: 11.759886
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7106
• LogD (pH = 7.4): 0.7347791
• Log P: 0.9231306
• 摩尔折射率: 78.5646 cm^3
• 极化性: 30.129915 Å^3
• 极化表面积: 109.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false