3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione

• ChemBase编号: 376696
• 分子式: C14H16FNO5
• 平均质量: 297.2789432
• 单一同位素质量: 297.10125084
• SMILES: N1(C(=O)OC(C1=O)(C)C)Cc1c(cc(c(c1)OC)OC)F
• Canonical SMILES: COc1cc(F)c(cc1OC)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C14H16FNO5/c1-14(2)12(17)16(13(18)21-14)7-8-5-10(19-3)11(20-4)6-9(8)15/h5-6H,7H2,1-4H3
• InChIKey: CAJVFEHCOLOBDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• 别名: 3-(2-fluoro-4,5-dimethoxybenzyl)-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): 2.0559788
• LogD (pH = 7.4): 2.0559788
• Log P: 2.0559788
• 摩尔折射率: 70.9556 cm^3
• 极化性: 27.491137 Å^3
• 极化表面积: 65.07 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: 5
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.12
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 4