4-hydroxy-4,5-dimethyl-5-(4-methylpent-3-en-1-yl)-3-(4H-1,2,4-triazol-4-yl)-1,3-oxazolidin-2-one

• ChemBase编号: 76824
• 分子式: C13H20N4O3
• 平均质量: 280.3229
• 单一同位素质量: 280.15354052
• SMILES: N1(n2cnnc2)C(=O)OC(C1(O)C)(CCC=C(C)C)C
• Canonical SMILES: CC(=CCCC1(C)OC(=O)N(C1(C)O)n1cnnc1)C
• InChI: InChI=1S/C13H20N4O3/c1-10(2)6-5-7-12(3)13(4,19)17(11(18)20-12)16-8-14-15-9-16/h6,8-9,19H,5,7H2,1-4H3
• InChIKey: RSCFADZELGMIHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-4,5-dimethyl-5-(4-methylpent-3-en-1-yl)-3-(4H-1,2,4-triazol-4-yl)-1,3-oxazolidin-2-one
• IUPAC传统名: 4-hydroxy-4,5-dimethyl-5-(4-methylpent-3-en-1-yl)-3-(1,2,4-triazol-4-yl)-1,3-oxazolidin-2-one
• 别名: 4,5-Dimethyl-4-hydroxy-5-(4-methylpent-3-en-1-yl)-3-(4H-1,2,4-triazol-4-yl)-1,3-oxazolidin-2-one

登记号

• MDL号: MFCD01461404
• PubChem SID: 162041726
• PubChem CID: 4560586

理论计算性质

• Acid pKa: 11.751046
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.625818
• LogD (pH = 7.4): 0.62583244
• Log P: 0.62585217
• 摩尔折射率: 76.8912 cm^3
• 极化性: 28.130888 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant