N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-(4-propanoylphenoxy)acetamide

• ChemBase编号: 358869
• 分子式: C17H23NO5
• 平均质量: 321.36822
• 单一同位素质量: 321.15762284
• SMILES: N([C@@H]1[C@@H](O)COC1)(C(=O)COc1ccc(C(=O)CC)cc1)CC
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)C(=O)COc1ccc(cc1)C(=O)CC
• InChI: InChI=1S/C17H23NO5/c1-3-15(19)12-5-7-13(8-6-12)23-11-17(21)18(4-2)14-9-22-10-16(14)20/h5-8,14,16,20H,3-4,9-11H2,1-2H3/t14-,16-/m0/s1
• InChIKey: VRPAYNFZSRVMPN-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-(4-propanoylphenoxy)acetamide
• IUPAC传统名: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-(4-propanoylphenoxy)acetamide
• 别名: N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-2-(4-propionylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.725292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7598904
• LogD (pH = 7.4): 0.75989014
• Log P: 0.7598904
• 摩尔折射率: 84.7069 cm^3
• 极化性: 33.14398 Å^3
• 极化表面积: 76.07 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: 2.34
• LOG S: -3.54
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 7