N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-(trifluoromethyl)benzamide

• ChemBase编号: 651617
• 分子式: C27H26F3N3O4
• 平均质量: 513.5082496
• 单一同位素质量: 513.18754099
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)c1c(C(F)(F)F)cccc1)Cc1occc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1ccccc1C(F)(F)F)Cc1ccco1)c(n2)N(C)C)OC
• InChI: InChI=1S/C27H26F3N3O4/c1-32(2)25-17(14-20-22(35-3)11-12-23(36-4)24(20)31-25)15-33(16-18-8-7-13-37-18)26(34)19-9-5-6-10-21(19)27(28,29)30/h5-14H,15-16H2,1-4H3
• InChIKey: QRYAIXQKUUYPKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-(trifluoromethyl)benzamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-N-(2-furylmethyl)-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.1754055
• LogD (pH = 7.4): 5.202733
• Log P: 5.203093
• 摩尔折射率: 134.1094 cm^3
• 极化性: 50.361374 Å^3
• 极化表面积: 68.04 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: 5.71
• LOG S: -6.99
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5