N-{[2-(4-acetylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-methylpropanamide

• ChemBase编号: 756993
• 分子式: C24H34N4O4
• 平均质量: 442.55116
• 单一同位素质量: 442.25800559
• SMILES: c1(c(CN(C(=O)C(C)C)CCOC)cc2c(n1)cc(cc2)OC)N1CCN(C(=O)C)CC1
• Canonical SMILES: COCCN(C(=O)C(C)C)Cc1cc2ccc(cc2nc1N1CCN(CC1)C(=O)C)OC
• InChI: InChI=1S/C24H34N4O4/c1-17(2)24(30)28(12-13-31-4)16-20-14-19-6-7-21(32-5)15-22(19)25-23(20)27-10-8-26(9-11-27)18(3)29/h6-7,14-15,17H,8-13,16H2,1-5H3
• InChIKey: MJOYZVKKKFDSBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-methylpropanamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-methylpropanamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-7-methoxy-3-quinolinyl]methyl}-N-(2-methoxyethyl)-2-methylpropanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6223278
• LogD (pH = 7.4): 2.1028688
• Log P: 2.1145823
• 摩尔折射率: 124.5647 cm^3
• 极化性: 48.74866 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 5