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

• ChemBase编号: 449392
• 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(CC(=O)NC)C)C
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN(C(CC(=O)NC)C)C
• InChI: InChI=1S/C18H25N3O3/c1-5-24-15-6-7-16-13(10-15)9-14(18(23)20-16)11-21(4)12(2)8-17(22)19-3/h6-7,9-10,12H,5,8,11H2,1-4H3,(H,19,22)(H,20,23)
• InChIKey: PMDQIVSYGWCRCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.053216
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9421034
• LogD (pH = 7.4): -0.2800777
• Log P: 1.1681094
• 摩尔折射率: 96.2713 cm^3
• 极化性: 36.13653 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.87
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 7