N-[(2-ethoxyphenyl)methyl]-N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

• ChemBase编号: 456262
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N(Cc1c(OCC)cccc1)C
• Canonical SMILES: CCOc1ccccc1CN(C(=O)CN1CC(CC1=O)c1ccccc1)C
• InChI: InChI=1S/C22H26N2O3/c1-3-27-20-12-8-7-11-18(20)14-23(2)22(26)16-24-15-19(13-21(24)25)17-9-5-4-6-10-17/h4-12,19H,3,13-16H2,1-2H3
• InChIKey: CXXKTXHLLOGBKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxyphenyl)methyl]-N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(2-ethoxyphenyl)methyl]-N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• 别名: N-(2-ethoxybenzyl)-N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.464052
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1848462
• LogD (pH = 7.4): 2.1848462
• Log P: 2.1848462
• 摩尔折射率: 105.2458 cm^3
• 极化性: 40.69714 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.27
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7