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

• ChemBase编号: 689030
• 分子式: C26H32N4O4S
• 平均质量: 496.62168
• 单一同位素质量: 496.21442652
• SMILES: c1(c(CN(C(=O)Cc2cscc2)CCOC)cc2c(n1)cc(cc2)OC)N1CCN(C(=O)C)CC1
• Canonical SMILES: COCCN(C(=O)Cc1cscc1)Cc1cc2ccc(cc2nc1N1CCN(CC1)C(=O)C)OC
• InChI: InChI=1S/C26H32N4O4S/c1-19(31)28-7-9-29(10-8-28)26-22(15-21-4-5-23(34-3)16-24(21)27-26)17-30(11-12-33-2)25(32)14-20-6-13-35-18-20/h4-6,13,15-16,18H,7-12,14,17H2,1-3H3
• InChIKey: WDZSULLPEHECLI-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-(thiophen-3-yl)acetamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-(thiophen-3-yl)acetamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-7-methoxy-3-quinolinyl]methyl}-N-(2-methoxyethyl)-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9935876
• LogD (pH = 7.4): 2.4741285
• Log P: 2.485842
• 摩尔折射率: 137.191 cm^3
• 极化性: 53.313244 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.5
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7