N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 431224
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCc1ccc(n2c(ncc2)C)cc1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCc1ccc(cc1)n1ccnc1C)C
• InChI: InChI=1S/C19H22N4O2/c1-13(2)10-16-11-18(25-22-16)19(24)21-12-15-4-6-17(7-5-15)23-9-8-20-14(23)3/h4-9,11,13H,10,12H2,1-3H3,(H,21,24)
• InChIKey: QEYXXIHINGOBHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.490625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5541165
• LogD (pH = 7.4): 2.3720558
• Log P: 2.5063047
• 摩尔折射率: 106.7223 cm^3
• 极化性: 36.71963 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: 2.49
• LOG S: -3.79
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6