N-(1-methyl-5-oxopyrrolidin-3-yl)-2,2-diphenylacetamide

• ChemBase编号: 554667
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: C(=O)(NC1CC(=O)N(C1)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C(c1ccccc1)c1ccccc1)NC1CC(=O)N(C1)C
• InChI: InChI=1S/C19H20N2O2/c1-21-13-16(12-17(21)22)20-19(23)18(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16,18H,12-13H2,1H3,(H,20,23)
• InChIKey: GJRPGPKSXGTFBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-5-oxopyrrolidin-3-yl)-2,2-diphenylacetamide
• IUPAC传统名: N-(1-methyl-5-oxopyrrolidin-3-yl)-2,2-diphenylacetamide
• 别名: N-(1-methyl-5-oxo-3-pyrrolidinyl)-2,2-diphenylacetamide

理论计算性质

JChem

• Acid pKa: 15.432216
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9481655
• LogD (pH = 7.4): 1.9481655
• Log P: 1.9481655
• 摩尔折射率: 88.8548 cm^3
• 极化性: 34.497208 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.79
• LOG S: -2.86
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4