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

• ChemBase编号: 221597
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1c(onc1c1ccc(N(C)C)cc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1onc(n1)c1ccc(cc1)N(C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H21N5O2/c1-26(2)16-9-7-14(8-10-16)19-24-21(28-25-19)20(27)22-12-11-15-13-23-18-6-4-3-5-17(15)18/h3-10,13,23H,11-12H2,1-2H3,(H,22,27)
• InChIKey: DGVIALXEDPWMDH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277507
• PubChem CID: 29147773

理论计算性质

• Acid pKa: 12.294278
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8752735
• LogD (pH = 7.4): 3.8783233
• Log P: 3.8783674
• 摩尔折射率: 120.4202 cm^3
• 极化性: 41.85979 Å^3
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 6
• 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