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

• ChemBase编号: 342056
• 分子式: C28H27N3O3
• 平均质量: 453.53228
• 单一同位素质量: 453.20524174
• SMILES: n1c(oc(c1CNC(=O)Cc1c(C)cccc1)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: O=C(Cc1ccccc1)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)Cc1ccccc1C
• InChI: InChI=1S/C28H27N3O3/c1-19-8-6-7-11-23(19)17-26(32)29-18-25-20(2)34-28(31-25)22-12-14-24(15-13-22)30-27(33)16-21-9-4-3-5-10-21/h3-15H,16-18H2,1-2H3,(H,29,32)(H,30,33)
• InChIKey: FXHGDNSYZKAXMB-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-(2-methylphenyl)acetamide
• IUPAC传统名: N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-2-(2-methylphenyl)acetamide
• 别名: 2-(2-methylphenyl)-N-[(5-methyl-2-{4-[(phenylacetyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.302728
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.585362
• LogD (pH = 7.4): 4.5853667
• Log P: 4.585367
• 摩尔折射率: 143.7617 cm^3
• 极化性: 50.913994 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: 3.89
• LOG S: -7.36
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 8