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

• ChemBase编号: 221903
• 分子式: C14H14N4O2
• 平均质量: 270.28656
• 单一同位素质量: 270.11167571
• SMILES: c1(nc(no1)C)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: Cc1noc(n1)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C14H14N4O2/c1-9-17-14(20-18-9)13(19)15-7-6-10-8-16-12-5-3-2-4-11(10)12/h2-5,8,16H,6-7H2,1H3,(H,15,19)
• InChIKey: HERYPYGZXNBVLE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277813
• PubChem CID: 29148551

理论计算性质

• Acid pKa: 11.838729
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8326235
• LogD (pH = 7.4): 1.8326093
• Log P: 1.8326237
• 摩尔折射率: 75.2049 cm^3
• 极化性: 28.525267 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4
• 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