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

• ChemBase编号: 512074
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(C(=O)NC(Cn2cncc2)C(C)(C)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)NC(C(C)(C)C)Cn1cncc1)C
• InChI: InChI=1S/C16H24N4O2/c1-6-13-18-11(2)14(22-13)15(21)19-12(16(3,4)5)9-20-8-7-17-10-20/h7-8,10,12H,6,9H2,1-5H3,(H,19,21)
• InChIKey: YQIGLTDOQJWBCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0313835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.92197585
• LogD (pH = 7.4): 1.3863475
• Log P: 1.4534235
• 摩尔折射率: 84.0321 cm^3
• 极化性: 32.002243 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: 0.89
• LOG S: -2.18
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6