5,5-dimethyl-3-[2-(6-methylpyridin-2-yl)ethyl]-1,3-oxazolidine-2,4-dione

• ChemBase编号: 554523
• 分子式: C13H16N2O3
• 平均质量: 248.27774
• 单一同位素质量: 248.11609238
• SMILES: N1(C(=O)OC(C1=O)(C)C)CCc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CCN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C13H16N2O3/c1-9-5-4-6-10(14-9)7-8-15-11(16)13(2,3)18-12(15)17/h4-6H,7-8H2,1-3H3
• InChIKey: GTHFYOAYGJTVSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-3-[2-(6-methylpyridin-2-yl)ethyl]-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 5,5-dimethyl-3-[2-(6-methylpyridin-2-yl)ethyl]-1,3-oxazolidine-2,4-dione
• 别名: 5,5-dimethyl-3-[2-(6-methylpyridin-2-yl)ethyl]-1,3-oxazolidine-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2721269
• LogD (pH = 7.4): 1.4578176
• Log P: 1.4608018
• 摩尔折射率: 64.4246 cm^3
• 极化性: 25.361712 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -0.97
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 3