3-[(2-methoxypyridin-3-yl)methyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione

• ChemBase编号: 852742
• 分子式: C12H14N2O4
• 平均质量: 250.25056
• 单一同位素质量: 250.09535694
• SMILES: N1(C(=O)OC(C1=O)(C)C)Cc1c(nccc1)OC
• Canonical SMILES: COc1ncccc1CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C12H14N2O4/c1-12(2)10(15)14(11(16)18-12)7-8-5-4-6-13-9(8)17-3/h4-6H,7H2,1-3H3
• InChIKey: KOLQFPKBFIFNDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.447081
• LogD (pH = 7.4): 1.447725
• Log P: 1.4477333
• 摩尔折射率: 62.4326 cm^3
• 极化性: 24.324257 Å^3
• 极化表面积: 68.73 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: 5
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.09
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 3