2-(2-chlorophenoxy)-N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}acetamide

• ChemBase编号: 706136
• 分子式: C19H18ClFN2O3
• 平均质量: 376.8092232
• 单一同位素质量: 376.09899835
• SMILES: N1(C(=O)CC(C1)NC(=O)COc1c(Cl)cccc1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1ccc(cc1)F)COc1ccccc1Cl
• InChI: InChI=1S/C19H18ClFN2O3/c20-16-3-1-2-4-17(16)26-12-18(24)22-15-9-19(25)23(11-15)10-13-5-7-14(21)8-6-13/h1-8,15H,9-12H2,(H,22,24)
• InChIKey: MBTJKYUBGMHDII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenoxy)-N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}acetamide
• IUPAC传统名: 2-(2-chlorophenoxy)-N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}acetamide
• 别名: 2-(2-chlorophenoxy)-N-[1-(4-fluorobenzyl)-5-oxo-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.400542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4251587
• LogD (pH = 7.4): 2.425155
• Log P: 2.4251587
• 摩尔折射率: 95.0593 cm^3
• 极化性: 36.795296 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: 3.93
• LOG S: -3.69
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6