N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 398976
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: n1(c(cnc1)CNC(=O)c1nocc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)c1ccon1)C
• InChI: InChI=1S/C12H16N4O2/c1-9(2)7-16-8-13-5-10(16)6-14-12(17)11-3-4-18-15-11/h3-5,8-9H,6-7H2,1-2H3,(H,14,17)
• InChIKey: DOBRWNAKOJLJPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.291774
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31667897
• LogD (pH = 7.4): 0.759413
• Log P: 0.79194134
• 摩尔折射率: 67.1889 cm^3
• 极化性: 24.74498 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: -0.21
• LOG S: -2.14
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5