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

• ChemBase编号: 739630
• 分子式: C20H21FN2O4
• 平均质量: 372.3901432
• 单一同位素质量: 372.14853538
• SMILES: N1(C(=O)CC(C1)NC(=O)COc1c(OC)cccc1)Cc1cc(F)ccc1
• Canonical SMILES: COc1ccccc1OCC(=O)NC1CN(C(=O)C1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H21FN2O4/c1-26-17-7-2-3-8-18(17)27-13-19(24)22-16-10-20(25)23(12-16)11-14-5-4-6-15(21)9-14/h2-9,16H,10-13H2,1H3,(H,22,24)
• InChIKey: SQKJGWGESDMMJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.970972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6634427
• LogD (pH = 7.4): 1.6634418
• Log P: 1.6634427
• 摩尔折射率: 96.7177 cm^3
• 极化性: 37.404434 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -2.77
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6