3-[3-(4-fluorophenoxy)propyl]-4-(hydroxymethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 551170
• 分子式: C13H16FNO4
• 平均质量: 269.2688432
• 单一同位素质量: 269.10633622
• SMILES: C1(=O)N(C(CO1)CO)CCCOc1ccc(F)cc1
• Canonical SMILES: OCC1COC(=O)N1CCCOc1ccc(cc1)F
• InChI: InChI=1S/C13H16FNO4/c14-10-2-4-12(5-3-10)18-7-1-6-15-11(8-16)9-19-13(15)17/h2-5,11,16H,1,6-9H2
• InChIKey: LHJZHSZHKZJQOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-fluorophenoxy)propyl]-4-(hydroxymethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[3-(4-fluorophenoxy)propyl]-4-(hydroxymethyl)-1,3-oxazolidin-2-one
• 别名: 3-[3-(4-fluorophenoxy)propyl]-4-(hydroxymethyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.015406
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0812063
• LogD (pH = 7.4): 1.0812063
• Log P: 1.0812063
• 摩尔折射率: 65.5104 cm^3
• 极化性: 25.471775 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.23
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6