5-(4-acetylphenoxymethyl)-N-[(2-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 387722
• 分子式: C21H20N2O5
• 平均质量: 380.3939
• 单一同位素质量: 380.13722175
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)c1noc(c1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C21H20N2O5/c1-14(24)15-7-9-17(10-8-15)27-13-18-11-19(23-28-18)21(25)22-12-16-5-3-4-6-20(16)26-2/h3-11H,12-13H2,1-2H3,(H,22,25)
• InChIKey: YXOVISQUBNRBQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-acetylphenoxymethyl)-N-[(2-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-acetylphenoxymethyl)-N-[(2-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-acetylphenoxy)methyl]-N-(2-methoxybenzyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.105387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4092102
• LogD (pH = 7.4): 2.4092026
• Log P: 2.4092102
• 摩尔折射率: 103.535 cm^3
• 极化性: 38.978317 Å^3
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.8
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 7