N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 522039
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: c1(C(=O)NC(Cn2cncc2)C(C)(C)C)ncoc1C
• Canonical SMILES: O=C(c1ncoc1C)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C14H20N4O2/c1-10-12(16-9-20-10)13(19)17-11(14(2,3)4)7-18-6-5-15-8-18/h5-6,8-9,11H,7H2,1-4H3,(H,17,19)
• InChIKey: OQYRSBIHDCLXKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5-methyl-1,3-oxazole-4-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-5-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.342914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6324163
• LogD (pH = 7.4): 1.0967873
• Log P: 1.1638632
• 摩尔折射率: 75.2732 cm^3
• 极化性: 28.409565 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: 0.68
• LOG S: -1.8
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5