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

• ChemBase编号: 601330
• 分子式: C17H20N2O6
• 平均质量: 348.3505
• 单一同位素质量: 348.13213637
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C17H20N2O6/c1-17(2)15(21)19(16(22)25-17)10-14(20)18-8-11(9-18)24-13-7-5-4-6-12(13)23-3/h4-7,11H,8-10H2,1-3H3
• InChIKey: CBFUGTSGZLMRBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 3-{2-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• 别名: 3-{2-[3-(2-methoxyphenoxy)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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9971596
• LogD (pH = 7.4): 0.9971596
• Log P: 0.9971596
• 摩尔折射率: 85.617 cm^3
• 极化性: 33.7882 Å^3
• 极化表面积: 85.38 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: 6
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.8
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 5