N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(1-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 465209
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)NCc1nnc(o1)C
• Canonical SMILES: O=C(Cc1cn(c2c1cccc2)C)NCc1nnc(o1)C
• InChI: InChI=1S/C15H16N4O2/c1-10-17-18-15(21-10)8-16-14(20)7-11-9-19(2)13-6-4-3-5-12(11)13/h3-6,9H,7-8H2,1-2H3,(H,16,20)
• InChIKey: QUFPHLXBUFJMNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(1-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(1-methylindol-3-yl)acetamide
• 别名: 2-(1-methyl-1H-indol-3-yl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.682665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.25230956
• LogD (pH = 7.4): 0.25230762
• Log P: 0.25230965
• 摩尔折射率: 79.3736 cm^3
• 极化性: 30.48306 Å^3
• 极化表面积: 72.95 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: 0.65
• LOG S: -1.83
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4