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

• ChemBase编号: 514288
• 分子式: C19H19FN2O3
• 平均质量: 342.3641632
• 单一同位素质量: 342.1379707
• SMILES: N1(C(=O)CC(NC(=O)c2c(OC)cccc2)C1)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccccc1C(=O)NC1CC(=O)N(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H19FN2O3/c1-25-17-5-3-2-4-16(17)19(24)21-15-10-18(23)22(12-15)11-13-6-8-14(20)9-7-13/h2-9,15H,10-12H2,1H3,(H,21,24)
• InChIKey: UJAQOEUBEYCOGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.234963
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0007136
• LogD (pH = 7.4): 2.0007136
• Log P: 2.0007136
• 摩尔折射率: 91.4261 cm^3
• 极化性: 34.651466 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.65
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4