2-{1-[(6-ethoxyquinolin-2-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 606534
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)Cc1nc2c(cc(cc2)OCC)cc1
• Canonical SMILES: CCOc1ccc2c(c1)ccc(n2)CN1CCNC(=O)C1CC(=O)NC
• InChI: InChI=1S/C19H24N4O3/c1-3-26-15-6-7-16-13(10-15)4-5-14(22-16)12-23-9-8-21-19(25)17(23)11-18(24)20-2/h4-7,10,17H,3,8-9,11-12H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: VNXJDVWNAZOAHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(6-ethoxyquinolin-2-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: 2-{1-[(6-ethoxyquinolin-2-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: 2-{1-[(6-ethoxyquinolin-2-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.960629
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.10610302
• LogD (pH = 7.4): 0.41402695
• Log P: 0.4197834
• 摩尔折射率: 97.2943 cm^3
• 极化性: 39.24119 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: -0.2
• LOG S: -2.94
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6