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

• ChemBase编号: 723954
• 分子式: C25H30N4O4S
• 平均质量: 482.5951
• 单一同位素质量: 482.19877646
• SMILES: c1(c(CN(C(=O)c2sccc2)CCOC)cc2c(n1)cc(cc2)OC)N1CCN(C(=O)C)CC1
• Canonical SMILES: COCCN(C(=O)c1cccs1)Cc1cc2ccc(cc2nc1N1CCN(CC1)C(=O)C)OC
• InChI: InChI=1S/C25H30N4O4S/c1-18(30)27-8-10-28(11-9-27)24-20(15-19-6-7-21(33-3)16-22(19)26-24)17-29(12-13-32-2)25(31)23-5-4-14-34-23/h4-7,14-16H,8-13,17H2,1-3H3
• InChIKey: JLTPPUTXHLIDMO-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)thiophene-2-carboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)thiophene-2-carboxamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-7-methoxy-3-quinolinyl]methyl}-N-(2-methoxyethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1459143
• LogD (pH = 7.4): 2.6264045
• Log P: 2.638116
• 摩尔折射率: 132.9237 cm^3
• 极化性: 51.279606 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: 1.84
• LOG S: -3.4
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 6