N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-2-(thiophen-2-yl)acetamide

• ChemBase编号: 317802
• 分子式: C25H23N3O3S
• 平均质量: 445.53342
• 单一同位素质量: 445.14601261
• SMILES: n1c(oc(c1CNC(=O)Cc1sccc1)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: O=C(Cc1ccccc1)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)Cc1cccs1
• InChI: InChI=1S/C25H23N3O3S/c1-17-22(16-26-23(29)15-21-8-5-13-32-21)28-25(31-17)19-9-11-20(12-10-19)27-24(30)14-18-6-3-2-4-7-18/h2-13H,14-16H2,1H3,(H,26,29)(H,27,30)
• InChIKey: VEXUBVWWOCMEMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-2-(thiophen-2-yl)acetamide
• 别名: N-[4-(5-methyl-4-{[(2-thienylacetyl)amino]methyl}-1,3-oxazol-2-yl)phenyl]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.206795
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9848223
• LogD (pH = 7.4): 3.9848263
• Log P: 3.984827
• 摩尔折射率: 135.6104 cm^3
• 极化性: 47.79298 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: 3.31
• LOG S: -6.94
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 8