2-(4-methoxyphenoxymethyl)-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 560535
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)NC(c1ccccc1)C
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C20H20N2O4/c1-14(15-6-4-3-5-7-15)21-20(23)18-12-26-19(22-18)13-25-17-10-8-16(24-2)9-11-17/h3-12,14H,13H2,1-2H3,(H,21,23)
• InChIKey: YPSKEHHZEQEDEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenoxymethyl)-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(4-methoxyphenoxymethyl)-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-methoxyphenoxy)methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.314513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9986491
• LogD (pH = 7.4): 2.9986444
• Log P: 2.9986491
• 摩尔折射率: 96.2679 cm^3
• 极化性: 37.058983 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.51
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6