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

• ChemBase编号: 401337
• 分子式: C31H27N3O3
• 平均质量: 489.56438
• 单一同位素质量: 489.20524174
• SMILES: n1c(oc(c1CNC(=O)Cc1c2c(ccc1)cccc2)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: O=C(Cc1cccc2c1cccc2)NCc1nc(oc1C)c1ccc(cc1)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C31H27N3O3/c1-21-28(20-32-29(35)19-25-12-7-11-23-10-5-6-13-27(23)25)34-31(37-21)24-14-16-26(17-15-24)33-30(36)18-22-8-3-2-4-9-22/h2-17H,18-20H2,1H3,(H,32,35)(H,33,36)
• InChIKey: FHIQFKXDZFYYAF-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-(naphthalen-1-yl)acetamide
• IUPAC传统名: N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-2-(naphthalen-1-yl)acetamide
• 别名: N-[(5-methyl-2-{4-[(phenylacetyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-2-(1-naphthyl)acetamide

理论计算性质

Provided by Chembridge

• LOG S: -8.05
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2
• Log P: 4.61

JChem

• 摩尔折射率: 155.1707 cm^3
• 极化性: 56.691677 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: false
• Acid pKa: 13.319343
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.0614176
• LogD (pH = 7.4): 5.061422
• Log P: 5.0614223