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

• ChemBase编号: 399588
• 分子式: C28H27N3O5
• 平均质量: 485.53108
• 单一同位素质量: 485.19507098
• SMILES: n1c(oc(c1CNC(=O)COc1c(OC)cccc1)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: COc1ccccc1OCC(=O)NCc1nc(oc1C)c1ccc(cc1)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C28H27N3O5/c1-19-23(17-29-27(33)18-35-25-11-7-6-10-24(25)34-2)31-28(36-19)21-12-14-22(15-13-21)30-26(32)16-20-8-4-3-5-9-20/h3-15H,16-18H2,1-2H3,(H,29,33)(H,30,32)
• InChIKey: GYCRMYSRYQMSGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.678197
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5968332
• LogD (pH = 7.4): 3.596836
• Log P: 3.5968382
• 摩尔折射率: 146.4239 cm^3
• 极化性: 52.340286 Å^3
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.16
• LOG S: -6.19
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 9