3-[(5,8-dimethoxy-4-methylquinolin-2-yl)amino]-1-methylpyrrolidin-2-one

• ChemBase编号: 598575
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c12c(c(cc(n1)NC1C(=O)N(CC1)C)C)c(ccc2OC)OC
• Canonical SMILES: COc1ccc(c2c1nc(NC1CCN(C1=O)C)cc2C)OC
• InChI: InChI=1S/C17H21N3O3/c1-10-9-14(18-11-7-8-20(2)17(11)21)19-16-13(23-4)6-5-12(22-3)15(10)16/h5-6,9,11H,7-8H2,1-4H3,(H,18,19)
• InChIKey: DSFZPMCBOFEDJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5,8-dimethoxy-4-methylquinolin-2-yl)amino]-1-methylpyrrolidin-2-one
• IUPAC传统名: 3-[(5,8-dimethoxy-4-methylquinolin-2-yl)amino]-1-methylpyrrolidin-2-one
• 别名: 3-[(5,8-dimethoxy-4-methylquinolin-2-yl)amino]-1-methylpyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 16.587294
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3281616
• LogD (pH = 7.4): 1.6098446
• Log P: 1.6149989
• 摩尔折射率: 88.7961 cm^3
• 极化性: 34.564312 Å^3
• 极化表面积: 63.69 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: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.98
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4