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

• ChemBase编号: 701095
• 分子式: C16H18FN3O4
• 平均质量: 335.3302232
• 单一同位素质量: 335.12813429
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)N1CC(C1)Oc1c(F)cccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1F)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C16H18FN3O4/c1-16(2)14(22)20(15(23)18-16)9-13(21)19-7-10(8-19)24-12-6-4-3-5-11(12)17/h3-6,10H,7-9H2,1-2H3,(H,18,23)
• InChIKey: PDQSJFUPCOARNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.77981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56837
• LogD (pH = 7.4): 0.5681932
• Log P: 0.56837225
• 摩尔折射率: 81.32 cm^3
• 极化性: 31.418516 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 0.68
• LOG S: -2.23
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4