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

• ChemBase编号: 363137
• 分子式: C21H23FN2O4
• 平均质量: 386.4167232
• 单一同位素质量: 386.16418545
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1cc(c(cc1)OC)OC)Cc1cc(F)ccc1
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H23FN2O4/c1-27-18-7-6-14(9-19(18)28-2)10-20(25)23-17-11-21(26)24(13-17)12-15-4-3-5-16(22)8-15/h3-9,17H,10-13H2,1-2H3,(H,23,25)
• InChIKey: ZLZQSJNPJXYWAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.555896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8232077
• LogD (pH = 7.4): 1.8232077
• Log P: 1.8232077
• 摩尔折射率: 101.9407 cm^3
• 极化性: 39.23357 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: 1.25
• LOG S: -3.08
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7