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

• ChemBase编号: 548984
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)NCc1onc(c1)CCC
• Canonical SMILES: CCCc1noc(c1)CNC(=O)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C18H20N4O2/c1-2-6-15-11-16(24-21-15)12-20-17(23)13-22-10-9-19-18(22)14-7-4-3-5-8-14/h3-5,7-11H,2,6,12-13H2,1H3,(H,20,23)
• InChIKey: RQCZWHLUASIHLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.003842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7210425
• LogD (pH = 7.4): 2.264746
• Log P: 2.2834332
• 摩尔折射率: 101.5661 cm^3
• 极化性: 35.155815 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.98
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7