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

• ChemBase编号: 505948
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: c1(c2c(C(=O)NCc3noc(c3)C)cccc2)n(ccn1)C
• Canonical SMILES: Cc1onc(c1)CNC(=O)c1ccccc1c1nccn1C
• InChI: InChI=1S/C16H16N4O2/c1-11-9-12(19-22-11)10-18-16(21)14-6-4-3-5-13(14)15-17-7-8-20(15)2/h3-9H,10H2,1-2H3,(H,18,21)
• InChIKey: XAMDZCQYMZEHDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(1-methyl-1H-imidazol-2-yl)benzamide
• IUPAC传统名: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(1-methylimidazol-2-yl)benzamide
• 别名: 2-(1-methyl-1H-imidazol-2-yl)-N-[(5-methyl-3-isoxazolyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.762837
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0548993
• LogD (pH = 7.4): 1.5335497
• Log P: 1.5475903
• 摩尔折射率: 93.6683 cm^3
• 极化性: 31.190165 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -4.5
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4