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

• ChemBase编号: 335446
• 分子式: C28H31F3N4O4
• 平均质量: 544.5653496
• 单一同位素质量: 544.22974015
• SMILES: c1(c(CN(C(=O)c2c(C(F)(F)F)cccc2)CCOC)cc2c(n1)cc(cc2)OC)N1CCN(C(=O)C)CC1
• Canonical SMILES: COCCN(C(=O)c1ccccc1C(F)(F)F)Cc1cc2ccc(cc2nc1N1CCN(CC1)C(=O)C)OC
• InChI: InChI=1S/C28H31F3N4O4/c1-19(36)33-10-12-34(13-11-33)26-21(16-20-8-9-22(39-3)17-25(20)32-26)18-35(14-15-38-2)27(37)23-6-4-5-7-24(23)28(29,30)31/h4-9,16-17H,10-15,18H2,1-3H3
• InChIKey: FOIGSVYLEPNMRQ-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-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-(trifluoromethyl)benzamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-7-methoxy-3-quinolinyl]methyl}-N-(2-methoxyethyl)-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1108794
• LogD (pH = 7.4): 3.5913715
• Log P: 3.6030831
• 摩尔折射率: 142.0075 cm^3
• 极化性: 53.616085 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.61
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 6