N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 642961
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)NCc1nc(oc1)c1ccccc1
• Canonical SMILES: O=C(Cn1ccnc1c1ccccc1)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C21H18N4O2/c26-19(14-25-12-11-22-20(25)16-7-3-1-4-8-16)23-13-18-15-27-21(24-18)17-9-5-2-6-10-17/h1-12,15H,13-14H2,(H,23,26)
• InChIKey: QRSUXLJVRHHPHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-(2-phenylimidazol-1-yl)acetamide
• 别名: 2-(2-phenyl-1H-imidazol-1-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.371397
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.208157
• LogD (pH = 7.4): 2.7518587
• Log P: 2.7705455
• 摩尔折射率: 121.716 cm^3
• 极化性: 39.99269 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: 2.4
• LOG S: -3.86
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6