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

• ChemBase编号: 558509
• 分子式: C12H20N2O4S
• 平均质量: 288.3632
• 单一同位素质量: 288.11437813
• SMILES: c1(noc(c1)CC(C)C)C(=O)NCCS(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)CCNC(=O)c1noc(c1)CC(C)C
• InChI: InChI=1S/C12H20N2O4S/c1-4-19(16,17)6-5-13-12(15)11-8-10(18-14-11)7-9(2)3/h8-9H,4-7H2,1-3H3,(H,13,15)
• InChIKey: UJVPONMDONPFBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.396598
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44031903
• LogD (pH = 7.4): 0.44031522
• Log P: 0.4403191
• 摩尔折射率: 72.6594 cm^3
• 极化性: 28.094265 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: 0.25
• LOG S: -2.83
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 7