5-(4-acetylphenoxymethyl)-N-(2-methylprop-2-en-1-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 352082
• 分子式: C17H18N2O4
• 平均质量: 314.33582
• 单一同位素质量: 314.12665707
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)NCC(=C)C
• Canonical SMILES: CC(=C)CNC(=O)c1noc(c1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C17H18N2O4/c1-11(2)9-18-17(21)16-8-15(23-19-16)10-22-14-6-4-13(5-7-14)12(3)20/h4-8H,1,9-10H2,2-3H3,(H,18,21)
• InChIKey: QDGMYHWFCNERMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1839695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8170195
• LogD (pH = 7.4): 1.8170131
• Log P: 1.8170195
• 摩尔折射率: 85.9039 cm^3
• 极化性: 32.152546 Å^3
• 极化表面积: 81.43 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: 2.25
• LOG S: -4.17
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 7