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

• ChemBase编号: 614488
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C18H22N2O5/c1-4-12-7-5-6-8-14(12)24-13-9-19(10-13)15(21)11-20-16(22)18(2,3)25-17(20)23/h5-8,13H,4,9-11H2,1-3H3
• InChIKey: MWPDGNQPQCEJBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(2-ethylphenoxy)azetidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 3-{2-[3-(2-ethylphenoxy)azetidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• 别名: 3-{2-[3-(2-ethylphenoxy)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): 2.1128209
• LogD (pH = 7.4): 2.1128209
• Log P: 2.1128209
• 摩尔折射率: 88.796 cm^3
• 极化性: 34.820774 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.78
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5