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

• ChemBase编号: 324032
• 分子式: C14H16FNO4
• 平均质量: 281.2795432
• 单一同位素质量: 281.10633622
• SMILES: N1(C(=O)OC(C1=O)(C)C)CCCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCCN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C14H16FNO4/c1-14(2)12(17)16(13(18)20-14)8-3-9-19-11-6-4-10(15)5-7-11/h4-7H,3,8-9H2,1-2H3
• InChIKey: PWDABIYNXIIURK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-fluorophenoxy)propyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 3-[3-(4-fluorophenoxy)propyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• 别名: 3-[3-(4-fluorophenoxy)propyl]-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): 2.3508575
• LogD (pH = 7.4): 2.3508575
• Log P: 2.3508575
• 摩尔折射率: 68.8342 cm^3
• 极化性: 26.757524 Å^3
• 极化表面积: 55.84 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: 2.68
• LOG S: -3.54
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5