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

• ChemBase编号: 751244
• 分子式: C14H18N2O4
• 平均质量: 278.30372
• 单一同位素质量: 278.12665707
• SMILES: N1(C(=O)OC(C1=O)(C)C)Cc1c(c(c(cn1)C)OC)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C14H18N2O4/c1-8-6-15-10(9(2)11(8)19-5)7-16-12(17)14(3,4)20-13(16)18/h6H,7H2,1-5H3
• InChIKey: GDEXTCZOXBWBQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 3-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• 别名: 3-[(4-methoxy-3,5-dimethylpyridin-2-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): 1.0210018
• LogD (pH = 7.4): 1.9066123
• Log P: 1.9615904
• 摩尔折射率: 71.6793 cm^3
• 极化性: 27.83119 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: 1.84
• LOG S: -2.8
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 3