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

• ChemBase编号: 641595
• 分子式: C14H17FN2O3
• 平均质量: 280.2947832
• 单一同位素质量: 280.12232063
• SMILES: N1(C(=O)CC(C1)NC(=O)CCO)Cc1cc(F)ccc1
• Canonical SMILES: OCCC(=O)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C14H17FN2O3/c15-11-3-1-2-10(6-11)8-17-9-12(7-14(17)20)16-13(19)4-5-18/h1-3,6,12,18H,4-5,7-9H2,(H,16,19)
• InChIKey: JLKBWMPKSQUUPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5954685
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.27602485
• LogD (pH = 7.4): -0.27602485
• Log P: -0.27602482
• 摩尔折射率: 70.694 cm^3
• 极化性: 27.1171 Å^3
• 极化表面积: 69.64 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: 2
• Log P: -1.02
• LOG S: -1.68
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5