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

• ChemBase编号: 364464
• 分子式: C29H27N3O5
• 平均质量: 497.54178
• 单一同位素质量: 497.19507098
• SMILES: n1c(oc(c1CNC(=O)COc1ccc(C(=O)C)cc1)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: O=C(COc1ccc(cc1)C(=O)C)NCc1nc(oc1C)c1ccc(cc1)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C29H27N3O5/c1-19(33)22-10-14-25(15-11-22)36-18-28(35)30-17-26-20(2)37-29(32-26)23-8-12-24(13-9-23)31-27(34)16-21-6-4-3-5-7-21/h3-15H,16-18H2,1-2H3,(H,30,35)(H,31,34)
• InChIKey: CIPAGWCYCRNLNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.633265
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3121521
• LogD (pH = 7.4): 3.3121545
• Log P: 3.312157
• 摩尔折射率: 150.3635 cm^3
• 极化性: 53.55492 Å^3
• 极化表面积: 110.53 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: -6.53
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 10