5,5-dimethyl-3-[2-oxo-2-(2-phenylazetidin-1-yl)ethyl]-1,3-oxazolidine-2,4-dione

• ChemBase编号: 758557
• 分子式: C16H18N2O4
• 平均质量: 302.32512
• 单一同位素质量: 302.12665707
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1C(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC1c1ccccc1)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C16H18N2O4/c1-16(2)14(20)18(15(21)22-16)10-13(19)17-9-8-12(17)11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3
• InChIKey: NJVPJXNPZWCWMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-3-[2-oxo-2-(2-phenylazetidin-1-yl)ethyl]-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 5,5-dimethyl-3-[2-oxo-2-(2-phenylazetidin-1-yl)ethyl]-1,3-oxazolidine-2,4-dione
• 别名: 5,5-dimethyl-3-[2-oxo-2-(2-phenylazetidin-1-yl)ethyl]-1,3-oxazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 16.010263
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2952142
• LogD (pH = 7.4): 1.2952142
• Log P: 1.2952142
• 摩尔折射率: 78.0796 cm^3
• 极化性: 30.514826 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.87
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3