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

• ChemBase编号: 826484
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: N1(C(=O)CC(NC(=O)c2c(cc(cc2)OC)C)C1)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)NC1CC(=O)N(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H21FN2O3/c1-13-9-17(26-2)7-8-18(13)20(25)22-16-10-19(24)23(12-16)11-14-3-5-15(21)6-4-14/h3-9,16H,10-12H2,1-2H3,(H,22,25)
• InChIKey: IGPYIECIJMBUBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.481438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.514135
• LogD (pH = 7.4): 2.5141351
• Log P: 2.5141351
• 摩尔折射率: 96.4673 cm^3
• 极化性: 36.408848 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: 2.46
• LOG S: -3.9
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5