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

• ChemBase编号: 701598
• 分子式: C16H17FN2O5
• 平均质量: 336.3149832
• 单一同位素质量: 336.11214987
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1CC(C1)Oc1c(F)cccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1F)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C16H17FN2O5/c1-16(2)14(21)19(15(22)24-16)9-13(20)18-7-10(8-18)23-12-6-4-3-5-11(12)17/h3-6,10H,7-9H2,1-2H3
• InChIKey: SVEIUJGEFOLBNY-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-dimethyl-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 3-{2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• 别名: 3-{2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 16.03871
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2975328
• LogD (pH = 7.4): 1.2975328
• Log P: 1.2975328
• 摩尔折射率: 79.3702 cm^3
• 极化性: 31.0075 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.87
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4