N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(2-ethyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 710101
• 分子式: C13H18N4O2
• 平均质量: 262.30762
• 单一同位素质量: 262.14297584
• SMILES: c1(c(onc1C)C)CNC(=O)Cn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CC(=O)NCc1c(C)noc1C
• InChI: InChI=1S/C13H18N4O2/c1-4-12-14-5-6-17(12)8-13(18)15-7-11-9(2)16-19-10(11)3/h5-6H,4,7-8H2,1-3H3,(H,15,18)
• InChIKey: JXNDGNWJPRLEBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(2-ethyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(2-ethylimidazol-1-yl)acetamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-2-(2-ethyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.538675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.76578057
• LogD (pH = 7.4): 0.041441366
• Log P: 0.21671921
• 摩尔折射率: 71.5764 cm^3
• 极化性: 26.624052 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.06
• LOG S: -2.37
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5