N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-(2-hydroxyphenoxy)acetamide

• ChemBase编号: 548396
• 分子式: C14H18N2O4
• 平均质量: 278.30372
• 单一同位素质量: 278.12665707
• SMILES: C1(=O)N(CC(C1)NC(=O)COc1c(O)cccc1)CC
• Canonical SMILES: CCN1CC(CC1=O)NC(=O)COc1ccccc1O
• InChI: InChI=1S/C14H18N2O4/c1-2-16-8-10(7-14(16)19)15-13(18)9-20-12-6-4-3-5-11(12)17/h3-6,10,17H,2,7-9H2,1H3,(H,15,18)
• InChIKey: OJLBBOTXCJOOSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-(2-hydroxyphenoxy)acetamide
• IUPAC传统名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-(2-hydroxyphenoxy)acetamide
• 别名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-(2-hydroxyphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 9.925665
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.0071654273
• LogD (pH = 7.4): 0.005897548
• Log P: 0.007181633
• 摩尔折射率: 72.155 cm^3
• 极化性: 28.082697 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.4
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5