N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1H-indole-6-carboxamide

• ChemBase编号: 714945
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: n1c(onc1CC)CN(C(=O)c1cc2[nH]ccc2cc1)C
• Canonical SMILES: CCc1noc(n1)CN(C(=O)c1ccc2c(c1)[nH]cc2)C
• InChI: InChI=1S/C15H16N4O2/c1-3-13-17-14(21-18-13)9-19(2)15(20)11-5-4-10-6-7-16-12(10)8-11/h4-8,16H,3,9H2,1-2H3
• InChIKey: VZYITFURSYQDRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1H-indole-6-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1H-indole-6-carboxamide
• 别名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.053144
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2148783
• LogD (pH = 7.4): 2.2148783
• Log P: 2.2148783
• 摩尔折射率: 79.8233 cm^3
• 极化性: 30.352766 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.56
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3