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

• ChemBase编号: 618710
• 分子式: C11H16N4O3
• 平均质量: 252.26974
• 单一同位素质量: 252.12224039
• SMILES: N1(C(=O)OC(C1=O)(C)C)Cc1n(cnn1)C(C)C
• Canonical SMILES: O=C1OC(C(=O)N1Cc1nncn1C(C)C)(C)C
• InChI: InChI=1S/C11H16N4O3/c1-7(2)15-6-12-13-8(15)5-14-9(16)11(3,4)18-10(14)17/h6-7H,5H2,1-4H3
• InChIKey: MHIJMOPUPQOTLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-3-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 3-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• 别名: 3-[(4-isopropyl-4H-1,2,4-triazol-3-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): 0.21981218
• LogD (pH = 7.4): 0.21992186
• Log P: 0.21992326
• 摩尔折射率: 64.3749 cm^3
• 极化性: 24.120235 Å^3
• 极化表面积: 77.32 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: 0.67
• LOG S: -1.61
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 3