{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}({[3-(trifluoromethyl)phenyl]methyl})amine

• ChemBase编号: 344435
• 分子式: C24H26F3N3O3
• 平均质量: 461.4767496
• 单一同位素质量: 461.19262637
• SMILES: c1(nc2c(cc1CNCc1cc(C(F)(F)F)ccc1)c(ccc2OC)OC)N1CCOCC1
• Canonical SMILES: COc1ccc(c2c1cc(CNCc1cccc(c1)C(F)(F)F)c(n2)N1CCOCC1)OC
• InChI: InChI=1S/C24H26F3N3O3/c1-31-20-6-7-21(32-2)22-19(20)13-17(23(29-22)30-8-10-33-11-9-30)15-28-14-16-4-3-5-18(12-16)24(25,26)27/h3-7,12-13,28H,8-11,14-15H2,1-2H3
• InChIKey: CMGPAGZXDRJSNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}({[3-(trifluoromethyl)phenyl]methyl})amine
• IUPAC传统名: {[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}({[3-(trifluoromethyl)phenyl]methyl})amine
• 别名: 1-[5,8-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]-N-[3-(trifluoromethyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7451636
• LogD (pH = 7.4): 3.4514234
• Log P: 4.4602294
• 摩尔折射率: 120.5566 cm^3
• 极化性: 46.199314 Å^3
• 极化表面积: 55.85 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: 1
• Log P: 4.78
• LOG S: -5.05
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 5