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

• ChemBase编号: 405330
• 分子式: C15H15N3O2
• 平均质量: 269.2985
• 单一同位素质量: 269.11642674
• SMILES: c1(C(=O)Nc2c3c([nH]c2)cccc3)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)Nc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C15H15N3O2/c1-3-11-14(9(2)20-18-11)15(19)17-13-8-16-12-7-5-4-6-10(12)13/h4-8,16H,3H2,1-2H3,(H,17,19)
• InChIKey: WMZPAFZLYQETJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-(1H-indol-3-yl)-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3-ethyl-N-(1H-indol-3-yl)-5-methyl-1,2-oxazole-4-carboxamide
• 别名: 3-ethyl-N-1H-indol-3-yl-5-methyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.635645
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5598989
• LogD (pH = 7.4): 2.559903
• Log P: 2.5599053
• 摩尔折射率: 78.4881 cm^3
• 极化性: 29.495058 Å^3
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.81
• LOG S: -2.71
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 3