N-[1-(1H-imidazol-1-yl)butan-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide

• ChemBase编号: 752427
• 分子式: C13H18N4O2
• 平均质量: 262.30762
• 单一同位素质量: 262.14297584
• SMILES: n1oc(cc1C)CC(=O)NC(Cn1cncc1)CC
• Canonical SMILES: CCC(Cn1cncc1)NC(=O)Cc1onc(c1)C
• InChI: InChI=1S/C13H18N4O2/c1-3-11(8-17-5-4-14-9-17)15-13(18)7-12-6-10(2)16-19-12/h4-6,9,11H,3,7-8H2,1-2H3,(H,15,18)
• InChIKey: KGFIBFXAQZDOBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)butan-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• IUPAC传统名: N-[1-(imidazol-1-yl)butan-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)propyl]-2-(3-methylisoxazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.71897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24180102
• LogD (pH = 7.4): 0.22257252
• Log P: 0.2896686
• 摩尔折射率: 70.8788 cm^3
• 极化性: 26.77527 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.1
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6