N-[2-(ethanesulfonyl)ethyl]-5-ethyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 712268
• 分子式: C10H16N2O4S
• 平均质量: 260.31004
• 单一同位素质量: 260.083078
• SMILES: c1(noc(c1)CC)C(=O)NCCS(=O)(=O)CC
• Canonical SMILES: CCc1onc(c1)C(=O)NCCS(=O)(=O)CC
• InChI: InChI=1S/C10H16N2O4S/c1-3-8-7-9(12-16-8)10(13)11-5-6-17(14,15)4-2/h7H,3-6H2,1-2H3,(H,11,13)
• InChIKey: ODIWIMRTNMEEGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethanesulfonyl)ethyl]-5-ethyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(ethanesulfonyl)ethyl]-5-ethyl-1,2-oxazole-3-carboxamide
• 别名: 5-ethyl-N-[2-(ethylsulfonyl)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.402687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29126874
• LogD (pH = 7.4): -0.2912725
• Log P: -0.29126868
• 摩尔折射率: 63.5098 cm^3
• 极化性: 24.451208 Å^3
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.63
• LOG S: -1.87
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 6