3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-6-ethoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 703240
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN(CCN(C)C)C
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN(CCN(C)C)C
• InChI: InChI=1S/C17H25N3O2/c1-5-22-15-6-7-16-13(11-15)10-14(17(21)18-16)12-20(4)9-8-19(2)3/h6-7,10-11H,5,8-9,12H2,1-4H3,(H,18,21)
• InChIKey: CVVBMAUNZFPAFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-6-ethoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-6-ethoxy-1H-quinolin-2-one
• 别名: 3-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-6-ethoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.065337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7485144
• LogD (pH = 7.4): -0.1617658
• Log P: 1.6384494
• 摩尔折射率: 92.3687 cm^3
• 极化性: 34.613804 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.32
• LOG S: -3.39
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 7