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

• ChemBase编号: 378900
• 分子式: C22H19N3O3
• 平均质量: 373.40456
• 单一同位素质量: 373.14264148
• SMILES: c1(nc(c(o1)C)CNC(=O)C#Cc1ccccc1)c1c(NC(=O)C)cccc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1ccccc1NC(=O)C)C#Cc1ccccc1
• InChI: InChI=1S/C22H19N3O3/c1-15-20(14-23-21(27)13-12-17-8-4-3-5-9-17)25-22(28-15)18-10-6-7-11-19(18)24-16(2)26/h3-11H,14H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: ZJKIXARLLJTWSX-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}-3-phenylprop-2-ynamide
• IUPAC传统名: N-{[2-(2-acetamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-phenylprop-2-ynamide
• 别名: N-({2-[2-(acetylamino)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3-phenyl-2-propynamide

理论计算性质

JChem

• Acid pKa: 12.67168
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7788124
• LogD (pH = 7.4): 2.7788134
• Log P: 2.7788155
• 摩尔折射率: 115.0813 cm^3
• 极化性: 40.28768 Å^3
• 极化表面积: 84.23 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: 2
• Log P: 1.27
• LOG S: -6.12
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 6