3-[4-(4-fluorophenyl)-4-oxobutyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione

• ChemBase编号: 624559
• 分子式: C15H16FNO4
• 平均质量: 293.2902432
• 单一同位素质量: 293.10633622
• SMILES: N1(C(=O)OC(C1=O)(C)C)CCCC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCCN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C15H16FNO4/c1-15(2)13(19)17(14(20)21-15)9-3-4-12(18)10-5-7-11(16)8-6-10/h5-8H,3-4,9H2,1-2H3
• InChIKey: PQIXVZXMPLOZLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.164385
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4047446
• LogD (pH = 7.4): 2.4047446
• Log P: 2.4047446
• 摩尔折射率: 72.7727 cm^3
• 极化性: 27.970285 Å^3
• 极化表面积: 63.68 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: 2.29
• LOG S: -3.29
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 5