N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-oxo-2-phenylacetamide

• ChemBase编号: 575514
• 分子式: C19H17ClN2O3
• 平均质量: 356.80288
• 单一同位素质量: 356.09277009
• SMILES: N1(C(=O)CC(NC(=O)C(=O)c2ccccc2)C1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1Cl)NC(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C19H17ClN2O3/c20-16-9-5-4-8-14(16)11-22-12-15(10-17(22)23)21-19(25)18(24)13-6-2-1-3-7-13/h1-9,15H,10-12H2,(H,21,25)
• InChIKey: HMXQKAWKYYJFQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-oxo-2-phenylacetamide
• IUPAC传统名: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-oxo-2-phenylacetamide
• 别名: N-[1-(2-chlorobenzyl)-5-oxo-3-pyrrolidinyl]-2-oxo-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 11.592367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.479386
• LogD (pH = 7.4): 2.4793618
• Log P: 2.4793863
• 摩尔折射率: 94.4928 cm^3
• 极化性: 36.43644 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -3.67
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5