3-[2-(4-fluorophenoxy)ethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione

• ChemBase编号: 684485
• 分子式: C13H14FNO4
• 平均质量: 267.2529632
• 单一同位素质量: 267.09068615
• SMILES: N1(C(=O)OC(C1=O)(C)C)CCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C13H14FNO4/c1-13(2)11(16)15(12(17)19-13)7-8-18-10-5-3-9(14)4-6-10/h3-6H,7-8H2,1-2H3
• InChIKey: GTMWJPYGDOKYSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2908978
• LogD (pH = 7.4): 2.2908978
• Log P: 2.2908978
• 摩尔折射率: 63.9688 cm^3
• 极化性: 24.93629 Å^3
• 极化表面积: 55.84 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: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.16
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4