N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

• ChemBase编号: 821160
• 分子式: C20H20F2N2O3
• 平均质量: 374.3812064
• 单一同位素质量: 374.14419895
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)NCc1c(c(c(cc1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C20H20F2N2O3/c1-27-16-8-7-14(19(21)20(16)22)10-23-17(25)12-24-11-15(9-18(24)26)13-5-3-2-4-6-13/h2-8,15H,9-12H2,1H3,(H,23,25)
• InChIKey: HBKGPMMPBNFDEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• 别名: N-(2,3-difluoro-4-methoxybenzyl)-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.840055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.889766
• LogD (pH = 7.4): 1.8897659
• Log P: 1.8897661
• 摩尔折射率: 96.0333 cm^3
• 极化性: 36.41826 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.64
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6