2-(4-ethylphenyl)-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}acetamide

• ChemBase编号: 579326
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: N1(C(=O)CC(NC(=O)Cc2ccc(cc2)CC)C1)CCc1ccc(F)cc1
• Canonical SMILES: CCc1ccc(cc1)CC(=O)NC1CC(=O)N(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C22H25FN2O2/c1-2-16-3-5-18(6-4-16)13-21(26)24-20-14-22(27)25(15-20)12-11-17-7-9-19(23)10-8-17/h3-10,20H,2,11-15H2,1H3,(H,24,26)
• InChIKey: MRPBKDJJIVNKMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.236312
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3852015
• LogD (pH = 7.4): 3.3852015
• Log P: 3.3852015
• 摩尔折射率: 103.4115 cm^3
• 极化性: 39.59882 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.45
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7