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

• ChemBase编号: 520346
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1c(OC)cccc1)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccccc1CC(=O)NC1CC(=O)N(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H21FN2O3/c1-26-18-5-3-2-4-15(18)10-19(24)22-17-11-20(25)23(13-17)12-14-6-8-16(21)9-7-14/h2-9,17H,10-13H2,1H3,(H,22,24)
• InChIKey: KLLRDMZUBFFBIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.655634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9808791
• LogD (pH = 7.4): 1.9808791
• Log P: 1.9808791
• 摩尔折射率: 95.4775 cm^3
• 极化性: 36.693016 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: 3.0
• LOG S: -3.59
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5