2-{[(6-ethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl](methyl)amino}-N,N-dimethylpropanamide

• ChemBase编号: 681316
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN(C(C(=O)N(C)C)C)C
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN(C(C(=O)N(C)C)C)C
• InChI: InChI=1S/C18H25N3O3/c1-6-24-15-7-8-16-13(10-15)9-14(17(22)19-16)11-21(5)12(2)18(23)20(3)4/h7-10,12H,6,11H2,1-5H3,(H,19,22)
• InChIKey: FLPAEWLMIJECLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(6-ethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl](methyl)amino}-N,N-dimethylpropanamide
• IUPAC传统名: 2-{[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl](methyl)amino}-N,N-dimethylpropanamide
• 别名: N~2~-[(6-ethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-N~1~,N~1~,N~2~-trimethylalaninamide

理论计算性质

JChem

• Acid pKa: 14.065124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43235207
• LogD (pH = 7.4): 1.0791477
• Log P: 1.306962
• 摩尔折射率: 96.5437 cm^3
• 极化性: 36.13653 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.18
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 6