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

• ChemBase编号: 774457
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2ccc(F)cc2)c(N(C)C)cccc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C21H24FN3O2/c1-24(2)19-6-4-3-5-18(19)21(27)23-17-13-20(26)25(14-17)12-11-15-7-9-16(22)10-8-15/h3-10,17H,11-14H2,1-2H3,(H,23,27)
• InChIKey: ZRYOZYFBNCRHJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.404969
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5547383
• LogD (pH = 7.4): 2.5550857
• Log P: 2.55509
• 摩尔折射率: 104.1465 cm^3
• 极化性: 38.773136 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.66
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5