3-ethyl-5-methyl-N-[2-(2-methylpropanesulfonyl)ethyl]-1,2-oxazole-4-carboxamide

• ChemBase编号: 715255
• 分子式: C13H22N2O4S
• 平均质量: 302.38978
• 单一同位素质量: 302.13002819
• SMILES: c1(c(onc1CC)C)C(=O)NCCS(=O)(=O)CC(C)C
• Canonical SMILES: CCc1noc(c1C(=O)NCCS(=O)(=O)CC(C)C)C
• InChI: InChI=1S/C13H22N2O4S/c1-5-11-12(10(4)19-15-11)13(16)14-6-7-20(17,18)8-9(2)3/h9H,5-8H2,1-4H3,(H,14,16)
• InChIKey: VHFAXFYRWZZPEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-methyl-N-[2-(2-methylpropanesulfonyl)ethyl]-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3-ethyl-5-methyl-N-[2-(2-methylpropanesulfonyl)ethyl]-1,2-oxazole-4-carboxamide
• 别名: 3-ethyl-N-[2-(isobutylsulfonyl)ethyl]-5-methylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.305052
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5197528
• LogD (pH = 7.4): 0.5197593
• Log P: 0.51975983
• 摩尔折射率: 77.5718 cm^3
• 极化性: 29.841064 Å^3
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.2
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 7