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

• ChemBase编号: 369437
• 分子式: C12H16N2O4
• 平均质量: 252.26644
• 单一同位素质量: 252.111007
• SMILES: N1(C(=O)OC(C1=O)(C)C)Cc1cc(no1)C(C)C
• Canonical SMILES: CC(c1noc(c1)CN1C(=O)OC(C1=O)(C)C)C
• InChI: InChI=1S/C12H16N2O4/c1-7(2)9-5-8(18-13-9)6-14-10(15)12(3,4)17-11(14)16/h5,7H,6H2,1-4H3
• InChIKey: MQDDDIHEJVMQGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8880558
• LogD (pH = 7.4): 1.8880582
• Log P: 1.8880583
• 摩尔折射率: 62.9252 cm^3
• 极化性: 24.163303 Å^3
• 极化表面积: 72.64 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: 5
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.19
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 3