N-{1-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 660052
• 分子式: C16H18FN3O2
• 平均质量: 303.3314232
• 单一同位素质量: 303.13830505
• SMILES: c12nc(cc(c1cccc2F)O)CN1CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C16H18FN3O2/c1-10(21)18-11-5-6-20(8-11)9-12-7-15(22)13-3-2-4-14(17)16(13)19-12/h2-4,7,11H,5-6,8-9H2,1H3,(H,18,21)(H,19,22)
• InChIKey: PQYLLJVJXGPUJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-{1-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]pyrrolidin-3-yl}acetamide
• 别名: N-{1-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 9.96737
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.21627922
• LogD (pH = 7.4): 0.9360784
• Log P: 0.9629704
• 摩尔折射率: 80.1573 cm^3
• 极化性: 32.09948 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.25
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3