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

• ChemBase编号: 448074
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(nc(c(o1)C)CNC(=O)c1ccc(cc1)C)c1c(NC(=O)C)cccc1
• Canonical SMILES: CC(=O)Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C21H21N3O3/c1-13-8-10-16(11-9-13)20(26)22-12-19-14(2)27-21(24-19)17-6-4-5-7-18(17)23-15(3)25/h4-11H,12H2,1-3H3,(H,22,26)(H,23,25)
• InChIKey: DJJPQSWUTCIHQP-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-methylbenzamide
• IUPAC传统名: N-{[2-(2-acetamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-methylbenzamide
• 别名: N-({2-[2-(acetylamino)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.867187
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7708585
• LogD (pH = 7.4): 2.7708604
• Log P: 2.7708619
• 摩尔折射率: 114.9884 cm^3
• 极化性: 39.259136 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -5.7
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 5