5-methyl-1-(5-methyl-1,2-oxazol-3-yl)-2,3-dihydro-1H-imidazol-2-one

• ChemBase编号: 262644
• 分子式: C8H9N3O2
• 平均质量: 179.17596
• 单一同位素质量: 179.06947654
• SMILES: n1(c2noc(c2)C)c(=O)[nH]cc1C
• Canonical SMILES: Cc1onc(c1)n1c(C)c[nH]c1=O
• InChI: InChI=1S/C8H9N3O2/c1-5-4-9-8(12)11(5)7-3-6(2)13-10-7/h3-4H,1-2H3,(H,9,12)
• InChIKey: YAZHJODVVNWBGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(5-methyl-1,2-oxazol-3-yl)-2,3-dihydro-1H-imidazol-2-one
• IUPAC传统名: 5-methyl-1-(5-methyl-1,2-oxazol-3-yl)-3H-imidazol-2-one
• 别名: 5-methyl-1-(5-methyl-1,2-oxazol-3-yl)-2,3-dihydro-1H-imidazol-2-one

登记号

• MDL号: MFCD12913208
• PubChem SID: 164318554
• PubChem CID: 45792118

理论计算性质

• Acid pKa: 10.534428
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8743925
• LogD (pH = 7.4): 0.8741017
• Log P: 0.8743963
• 摩尔折射率: 47.7432 cm^3
• 极化性: 16.889963 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 134 - 136°C
• 疏水性(logP): 0.801

产品相关信息

• 纯度: 95%