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

• ChemBase编号: 374058
• 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)c2ccc(cc2)OC)C1)CCc1ccc(F)cc1
• Canonical SMILES: COc1ccc(cc1)C(=O)NC1CC(=O)N(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C20H21FN2O3/c1-26-18-8-4-15(5-9-18)20(25)22-17-12-19(24)23(13-17)11-10-14-2-6-16(21)7-3-14/h2-9,17H,10-13H2,1H3,(H,22,25)
• InChIKey: ZSNNQFFAGOGNMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.145809
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2893746
• LogD (pH = 7.4): 2.2893748
• Log P: 2.2893748
• 摩尔折射率: 96.1811 cm^3
• 极化性: 36.484535 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -3.94
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5