5,5-dimethyl-3-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-1,3-oxazolidine-2,4-dione

• ChemBase编号: 524578
• 分子式: C12H17N3O3
• 平均质量: 251.28168
• 单一同位素质量: 251.12699142
• SMILES: N1(C(=O)OC(C1=O)(C)C)CCCn1ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)CCCN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C12H17N3O3/c1-9-7-13-14(8-9)5-4-6-15-10(16)12(2,3)18-11(15)17/h7-8H,4-6H2,1-3H3
• InChIKey: XRXUPYMLFCWRHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-3-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 5,5-dimethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-1,3-oxazolidine-2,4-dione
• 别名: 5,5-dimethyl-3-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-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): 1.3069843
• LogD (pH = 7.4): 1.3071069
• Log P: 1.3071084
• 摩尔折射率: 76.0992 cm^3
• 极化性: 24.94674 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.09
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4