5,5-dimethyl-3-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-oxazolidine-2,4-dione

• ChemBase编号: 842806
• 分子式: C11H15N3O4
• 平均质量: 253.2545
• 单一同位素质量: 253.10625598
• SMILES: N1(C(=O)OC(C1=O)(C)C)Cc1nc(no1)C(C)C
• Canonical SMILES: CC(c1noc(n1)CN1C(=O)OC(C1=O)(C)C)C
• InChI: InChI=1S/C11H15N3O4/c1-6(2)8-12-7(18-13-8)5-14-9(15)11(3,4)17-10(14)16/h6H,5H2,1-4H3
• InChIKey: SULBCBCYHGYHSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-3-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 3-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• 别名: 3-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7929243
• LogD (pH = 7.4): 1.7929243
• Log P: 1.7929243
• 摩尔折射率: 61.5817 cm^3
• 极化性: 23.355595 Å^3
• 极化表面积: 85.53 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: 6
• 质子供体: 0
• Log P: 1.05
• LOG S: -1.94
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 3