5-{[(8-methoxy-4-methylquinolin-2-yl)amino]methyl}pyrrolidin-2-one

• ChemBase编号: 567154
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c12nc(cc(c1cccc2OC)C)NCC1NC(=O)CC1
• Canonical SMILES: COc1cccc2c1nc(NCC1CCC(=O)N1)cc2C
• InChI: InChI=1S/C16H19N3O2/c1-10-8-14(17-9-11-6-7-15(20)18-11)19-16-12(10)4-3-5-13(16)21-2/h3-5,8,11H,6-7,9H2,1-2H3,(H,17,19)(H,18,20)
• InChIKey: SBMUNGOUODKDGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(8-methoxy-4-methylquinolin-2-yl)amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-{[(8-methoxy-4-methylquinolin-2-yl)amino]methyl}pyrrolidin-2-one
• 别名: 5-{[(8-methoxy-4-methyl-2-quinolinyl)amino]methyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.316254
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7462817
• LogD (pH = 7.4): 1.8608371
• Log P: 1.862519
• 摩尔折射率: 81.9501 cm^3
• 极化性: 32.048077 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.39
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 4