3-[2-(benzenesulfonyl)ethyl]-4,5-dimethyl-2,3-dihydro-1,3-oxazol-2-one

• ChemBase编号: 673206
• 分子式: C13H15NO4S
• 平均质量: 281.3275
• 单一同位素质量: 281.07217897
• SMILES: n1(c(=O)oc(c1C)C)CCS(=O)(=O)c1ccccc1
• Canonical SMILES: Cc1c(C)oc(=O)n1CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C13H15NO4S/c1-10-11(2)18-13(15)14(10)8-9-19(16,17)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3
• InChIKey: IQHWLGBBZXVLAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(benzenesulfonyl)ethyl]-4,5-dimethyl-2,3-dihydro-1,3-oxazol-2-one
• IUPAC传统名: 3-[2-(benzenesulfonyl)ethyl]-4,5-dimethyl-1,3-oxazol-2-one
• 别名: 4,5-dimethyl-3-[2-(phenylsulfonyl)ethyl]-1,3-oxazol-2(3H)-one

理论计算性质

JChem

• Acid pKa: 19.017323
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4214588
• LogD (pH = 7.4): 1.4214588
• Log P: 1.4214588
• 摩尔折射率: 72.5257 cm^3
• 极化性: 28.326513 Å^3
• 极化表面积: 63.68 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: 0
• Log P: 1.71
• LOG S: -2.71
• 极化表面积: 69.28 Å^2
• 可自由旋转的化学键: 4