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

• ChemBase编号: 336927
• 分子式: C28H27N3O4
• 平均质量: 469.53168
• 单一同位素质量: 469.20015636
• SMILES: n1c(oc(c1CNC(=O)Cc1ccc(cc1)OC)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCc1nc(oc1C)c1ccc(cc1)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C28H27N3O4/c1-19-25(18-29-26(32)16-21-8-14-24(34-2)15-9-21)31-28(35-19)22-10-12-23(13-11-22)30-27(33)17-20-6-4-3-5-7-20/h3-15H,16-18H2,1-2H3,(H,29,32)(H,30,33)
• InChIKey: RBDMWDRASJLLEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.242759
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9142694
• LogD (pH = 7.4): 3.9142737
• Log P: 3.9142745
• 摩尔折射率: 145.1837 cm^3
• 极化性: 51.65882 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.36
• LOG S: -6.87
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 8