5-(3-acetylphenoxymethyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 491985
• 分子式: C17H20N2O6
• 平均质量: 348.3505
• 单一同位素质量: 348.13213637
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)NC(CO)(CO)C
• Canonical SMILES: OCC(NC(=O)c1noc(c1)COc1cccc(c1)C(=O)C)(CO)C
• InChI: InChI=1S/C17H20N2O6/c1-11(22)12-4-3-5-13(6-12)24-8-14-7-15(19-25-14)16(23)18-17(2,9-20)10-21/h3-7,20-21H,8-10H2,1-2H3,(H,18,23)
• InChIKey: GJYUUKXGYYGLLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-acetylphenoxymethyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3-acetylphenoxymethyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-[2-hydroxy-1-(hydroxymethyl)-1-methylethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.375128
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.19745195
• LogD (pH = 7.4): -0.19745597
• Log P: -0.19745189
• 摩尔折射率: 89.3522 cm^3
• 极化性: 33.727802 Å^3
• 极化表面积: 121.89 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: 7
• 质子供体: 3
• Log P: -0.19
• LOG S: -2.89
• 极化表面积: 121.89 Å^2
• 可自由旋转的化学键: 8