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

• ChemBase编号: 763596
• 分子式: C28H27N3O5
• 平均质量: 485.53108
• 单一同位素质量: 485.19507098
• SMILES: c1(nc(c(o1)C)CNC(=O)COc1ccc(cc1)OC)c1c(NC(=O)Cc2ccccc2)cccc1
• Canonical SMILES: COc1ccc(cc1)OCC(=O)NCc1nc(oc1C)c1ccccc1NC(=O)Cc1ccccc1
• InChI: InChI=1S/C28H27N3O5/c1-19-25(17-29-27(33)18-35-22-14-12-21(34-2)13-15-22)31-28(36-19)23-10-6-7-11-24(23)30-26(32)16-20-8-4-3-5-9-20/h3-15H,16-18H2,1-2H3,(H,29,33)(H,30,32)
• InChIKey: BWWAKJAXUKHMRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.360414
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.596835
• LogD (pH = 7.4): 3.5968337
• Log P: 3.5968382
• 摩尔折射率: 146.4239 cm^3
• 极化性: 52.342266 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: 2.48
• LOG S: -5.83
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 9