5-(3-acetylphenoxymethyl)-N-(2-hydroxyethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 658786
• 分子式: C16H18N2O5
• 平均质量: 318.32452
• 单一同位素质量: 318.12157169
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1noc(c1)COc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C16H18N2O5/c1-11(20)12-4-3-5-13(8-12)22-10-14-9-15(17-23-14)16(21)18(2)6-7-19/h3-5,8-9,19H,6-7,10H2,1-2H3
• InChIKey: WPBXAHPGSKWYPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.421804
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37598243
• LogD (pH = 7.4): 0.37598243
• Log P: 0.37598246
• 摩尔折射率: 83.6482 cm^3
• 极化性: 31.229914 Å^3
• 极化表面积: 92.87 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: 6
• 质子供体: 1
• Log P: -1.05
• LOG S: -1.94
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 7