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

• ChemBase编号: 670838
• 分子式: C24H26F3N3O3
• 平均质量: 461.4767496
• 单一同位素质量: 461.19262637
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(C)C)CN(C(=O)c1c(C(F)(F)F)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccccc1C(F)(F)F)Cc1cc2ccc(cc2nc1N(C)C)OC
• InChI: InChI=1S/C24H26F3N3O3/c1-29(2)22-17(13-16-9-10-18(33-4)14-21(16)28-22)15-30(11-12-32-3)23(31)19-7-5-6-8-20(19)24(25,26)27/h5-10,13-14H,11-12,15H2,1-4H3
• InChIKey: WCGZBIVHZULMED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-(trifluoromethyl)benzamide
• 别名: N-{[2-(dimethylamino)-7-methoxy-3-quinolinyl]methyl}-N-(2-methoxyethyl)-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9733808
• LogD (pH = 7.4): 4.514581
• Log P: 4.529069
• 摩尔折射率: 121.6862 cm^3
• 极化性: 45.731197 Å^3
• 极化表面积: 54.9 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: 4
• 质子供体: 0
• Log P: 5.26
• LOG S: -4.62
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5