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

• ChemBase编号: 831827
• 分子式: C19H19FN2O2
• 平均质量: 326.3647632
• 单一同位素质量: 326.14305608
• SMILES: N1(C(=O)CC(NC(=O)c2c(C)cccc2)C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)NC(=O)c1ccccc1C
• InChI: InChI=1S/C19H19FN2O2/c1-13-4-2-3-5-17(13)19(24)21-16-10-18(23)22(12-16)11-14-6-8-15(20)9-7-14/h2-9,16H,10-12H2,1H3,(H,21,24)
• InChIKey: URRVWVBTDRHASU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.401837
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.671806
• LogD (pH = 7.4): 2.6718063
• Log P: 2.6718063
• 摩尔折射率: 90.0041 cm^3
• 极化性: 33.872112 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.04
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4