2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-(2-phenylethyl)acetamide

• ChemBase编号: 617427
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(=O)CC(C1)Cc1ccccc1)CC(=O)N(CCc1ccccc1)C
• Canonical SMILES: O=C(N(CCc1ccccc1)C)CN1CC(CC1=O)Cc1ccccc1
• InChI: InChI=1S/C22H26N2O2/c1-23(13-12-18-8-4-2-5-9-18)22(26)17-24-16-20(15-21(24)25)14-19-10-6-3-7-11-19/h2-11,20H,12-17H2,1H3
• InChIKey: BLWVOYXAARRTLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-(2-phenylethyl)acetamide
• IUPAC传统名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-(2-phenylethyl)acetamide
• 别名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.509457
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7189393
• LogD (pH = 7.4): 2.7189393
• Log P: 2.7189393
• 摩尔折射率: 103.39 cm^3
• 极化性: 40.033 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.35
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7