N-benzyl-N-ethyl-2-[3-(3-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetamide

• ChemBase编号: 448433
• 分子式: C22H23FN2O3
• 平均质量: 382.4280232
• 单一同位素质量: 382.16927083
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(Cc1ccccc1)CC)c1cc(F)ccc1
• Canonical SMILES: CCN(C(=O)CC1(CC(=O)N(C1=O)C)c1cccc(c1)F)Cc1ccccc1
• InChI: InChI=1S/C22H23FN2O3/c1-3-25(15-16-8-5-4-6-9-16)20(27)14-22(13-19(26)24(2)21(22)28)17-10-7-11-18(23)12-17/h4-12H,3,13-15H2,1-2H3
• InChIKey: BXUWLKVGDYRLTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-ethyl-2-[3-(3-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetamide
• IUPAC传统名: N-benzyl-N-ethyl-2-[3-(3-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetamide
• 别名: N-benzyl-N-ethyl-2-[3-(3-fluorophenyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.634188
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4517283
• LogD (pH = 7.4): 2.4517286
• Log P: 2.4517286
• 摩尔折射率: 103.8082 cm^3
• 极化性: 39.765747 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.41
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5