N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-3-methoxypropanamide

• ChemBase编号: 584590
• 分子式: C15H19FN2O3
• 平均质量: 294.3213632
• 单一同位素质量: 294.1379707
• SMILES: N1(C(=O)CC(C1)NC(=O)CCOC)Cc1cc(F)ccc1
• Canonical SMILES: COCCC(=O)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C15H19FN2O3/c1-21-6-5-14(19)17-13-8-15(20)18(10-13)9-11-3-2-4-12(16)7-11/h2-4,7,13H,5-6,8-10H2,1H3,(H,17,19)
• InChIKey: ODAWTQGJHPDIRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.706479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36710164
• LogD (pH = 7.4): 0.36710167
• Log P: 0.36710167
• 摩尔折射率: 75.4452 cm^3
• 极化性: 29.012218 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: 1.7
• LOG S: -1.86
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5