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

• ChemBase编号: 703681
• 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)COc1cc(OC)ccc1)Cc1cc(F)ccc1
• Canonical SMILES: COc1cccc(c1)OCC(=O)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H21FN2O4/c1-26-17-6-3-7-18(10-17)27-13-19(24)22-16-9-20(25)23(12-16)11-14-4-2-5-15(21)8-14/h2-8,10,16H,9,11-13H2,1H3,(H,22,24)
• InChIKey: LMLSFHVEQSFEFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.961182
• 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: 37.402966 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: 1.79
• LOG S: -3.44
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7