2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-ethyl-N-[2-(phenylsulfanyl)ethyl]acetamide

• ChemBase编号: 650249
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N(CCSc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)CN1C(=O)OC(C1=O)(C)C)CCSc1ccccc1
• InChI: InChI=1S/C17H22N2O4S/c1-4-18(10-11-24-13-8-6-5-7-9-13)14(20)12-19-15(21)17(2,3)23-16(19)22/h5-9H,4,10-12H2,1-3H3
• InChIKey: LSZBTRQGKHANMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-ethyl-N-[2-(phenylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-ethyl-N-[2-(phenylsulfanyl)ethyl]acetamide
• 别名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-ethyl-N-[2-(phenylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.0857
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1495998
• LogD (pH = 7.4): 2.1495998
• Log P: 2.1495998
• 摩尔折射率: 92.7001 cm^3
• 极化性: 36.117855 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.04
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7