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

• ChemBase编号: 616495
• 分子式: C20H21FN2O2
• 平均质量: 340.3913432
• 单一同位素质量: 340.15870614
• SMILES: N1(C(=O)CC(NC(=O)c2c(CC)cccc2)C1)Cc1cc(F)ccc1
• Canonical SMILES: CCc1ccccc1C(=O)NC1CN(C(=O)C1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H21FN2O2/c1-2-15-7-3-4-9-18(15)20(25)22-17-11-19(24)23(13-17)12-14-6-5-8-16(21)10-14/h3-10,17H,2,11-13H2,1H3,(H,22,25)
• InChIKey: DXXWUDYNUIPGNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.358454
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1163747
• LogD (pH = 7.4): 3.116375
• Log P: 3.116375
• 摩尔折射率: 94.6051 cm^3
• 极化性: 35.70805 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.1
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5