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

• ChemBase编号: 692668
• 分子式: C19H19FN2O2
• 平均质量: 326.3647632
• 单一同位素质量: 326.14305608
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1ccccc1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1cccc(c1)F)Cc1ccccc1
• InChI: InChI=1S/C19H19FN2O2/c20-16-8-4-7-15(9-16)12-22-13-17(11-19(22)24)21-18(23)10-14-5-2-1-3-6-14/h1-9,17H,10-13H2,(H,21,23)
• InChIKey: GMKGQJLIHQOXII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.790869
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1385503
• LogD (pH = 7.4): 2.1385503
• Log P: 2.1385503
• 摩尔折射率: 89.0143 cm^3
• 极化性: 34.158653 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.56
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5