N-{[2-(2-acetamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-phenylbutanamide

• ChemBase编号: 369036
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(nc(c(o1)C)CNC(=O)CCCc1ccccc1)c1c(NC(=O)C)cccc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1ccccc1NC(=O)C)CCCc1ccccc1
• InChI: InChI=1S/C23H25N3O3/c1-16-21(15-24-22(28)14-8-11-18-9-4-3-5-10-18)26-23(29-16)19-12-6-7-13-20(19)25-17(2)27/h3-7,9-10,12-13H,8,11,14-15H2,1-2H3,(H,24,28)(H,25,27)
• InChIKey: FIAGBJZREUNWOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-acetamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-phenylbutanamide
• IUPAC传统名: N-{[2-(2-acetamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-phenylbutanamide
• 别名: N-({2-[2-(acetylamino)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 12.868966
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.12674
• LogD (pH = 7.4): 3.126742
• Log P: 3.1267433
• 摩尔折射率: 123.2006 cm^3
• 极化性: 43.236908 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -5.56
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 8