N-{1-[(4-hydroxy-6-methylquinolin-2-yl)methyl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 313383
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c12c(nc(cc1O)CN1CC(NC(=O)C)CC1)ccc(c2)C
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C17H21N3O2/c1-11-3-4-16-15(7-11)17(22)8-14(19-16)10-20-6-5-13(9-20)18-12(2)21/h3-4,7-8,13H,5-6,9-10H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: FTWHVVVDDNGDES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-hydroxy-6-methylquinolin-2-yl)methyl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-{1-[(4-hydroxy-6-methylquinolin-2-yl)methyl]pyrrolidin-3-yl}acetamide
• 别名: N-{1-[(4-hydroxy-6-methylquinolin-2-yl)methyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 10.244753
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1473724
• LogD (pH = 7.4): 1.2585943
• Log P: 1.3336898
• 摩尔折射率: 84.9821 cm^3
• 极化性: 34.209442 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: 1.33
• LOG S: -2.52
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3