(4S)-3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(propan-2-yl)-1,3-oxazolidin-2-one

• ChemBase编号: 363052
• 分子式: C15H20FNO4
• 平均质量: 297.3220032
• 单一同位素质量: 297.13763635
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)Cc1c(cc(c(c1)OC)OC)F
• Canonical SMILES: COc1cc(CN2C(=O)OC[C@@H]2C(C)C)c(cc1OC)F
• InChI: InChI=1S/C15H20FNO4/c1-9(2)12-8-21-15(18)17(12)7-10-5-13(19-3)14(20-4)6-11(10)16/h5-6,9,12H,7-8H2,1-4H3/t12-/m1/s1
• InChIKey: BDKQYBMKOMJASI-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(propan-2-yl)-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-isopropyl-1,3-oxazolidin-2-one
• 别名: (4S)-3-(2-fluoro-4,5-dimethoxybenzyl)-4-isopropyl-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7207327
• LogD (pH = 7.4): 2.7207327
• Log P: 2.7207327
• 摩尔折射率: 75.0837 cm^3
• 极化性: 29.169165 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.7
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5