4-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}-1-propylpyrrolidin-2-one

• ChemBase编号: 791062
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c12c(c(cc(n1)CNC1CC(=O)N(C1)CCC)O)c(ccc2C)C
• Canonical SMILES: CCCN1CC(CC1=O)NCc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C19H25N3O2/c1-4-7-22-11-15(9-17(22)24)20-10-14-8-16(23)18-12(2)5-6-13(3)19(18)21-14/h5-6,8,15,20H,4,7,9-11H2,1-3H3,(H,21,23)
• InChIKey: ZUGCYWKGGOKEHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}-1-propylpyrrolidin-2-one
• IUPAC传统名: 4-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}-1-propylpyrrolidin-2-one
• 别名: 4-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}-1-propylpyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 10.363338
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8958596
• LogD (pH = 7.4): 2.390286
• Log P: 2.6169767
• 摩尔折射率: 94.1418 cm^3
• 极化性: 37.820415 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.2
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5