5-(4-acetylphenoxymethyl)-N-ethyl-N-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 683736
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(C(=O)N(C(C)C)CC)noc(c1)COc1ccc(C(=O)C)cc1
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1ccc(cc1)C(=O)C)C(C)C
• InChI: InChI=1S/C18H22N2O4/c1-5-20(12(2)3)18(22)17-10-16(24-19-17)11-23-15-8-6-14(7-9-15)13(4)21/h6-10,12H,5,11H2,1-4H3
• InChIKey: PJULTKNQOSNJBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-acetylphenoxymethyl)-N-ethyl-N-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-acetylphenoxymethyl)-N-ethyl-N-isopropyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-acetylphenoxy)methyl]-N-ethyl-N-isopropylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.268597
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1962755
• LogD (pH = 7.4): 2.1962755
• Log P: 2.1962755
• 摩尔折射率: 91.2719 cm^3
• 极化性: 34.233 Å^3
• 极化表面积: 72.64 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: 0
• Log P: 0.88
• LOG S: -2.36
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 7