5-{2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 852931
• 分子式: C14H14FN3O4
• 平均质量: 307.2770632
• 单一同位素质量: 307.09683416
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CC(C1)Oc1c(F)cccc1
• Canonical SMILES: O=C1NC(=O)C(N1)CC(=O)N1CC(C1)Oc1ccccc1F
• InChI: InChI=1S/C14H14FN3O4/c15-9-3-1-2-4-11(9)22-8-6-18(7-8)12(19)5-10-13(20)17-14(21)16-10/h1-4,8,10H,5-7H2,(H2,16,17,20,21)
• InChIKey: ZIUVQBFSEDUVFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 5-{2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.606766
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.20789853
• LogD (pH = 7.4): -0.2105237
• Log P: -0.20786496
• 摩尔折射率: 71.6608 cm^3
• 极化性: 27.783619 Å^3
• 极化表面积: 87.74 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: 2
• Log P: -0.52
• LOG S: -2.31
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4