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

• ChemBase编号: 317920
• 分子式: C23H26FN3O3
• 平均质量: 411.4692432
• 单一同位素质量: 411.19581993
• SMILES: c1(nc2c(cc1CNCc1c(F)cccc1)c(ccc2OC)OC)N1CCOCC1
• Canonical SMILES: COc1ccc(c2c1cc(CNCc1ccccc1F)c(n2)N1CCOCC1)OC
• InChI: InChI=1S/C23H26FN3O3/c1-28-20-7-8-21(29-2)22-18(20)13-17(23(26-22)27-9-11-30-12-10-27)15-25-14-16-5-3-4-6-19(16)24/h3-8,13,25H,9-12,14-15H2,1-2H3
• InChIKey: LWRKCDTWOYFTGA-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}[(2-fluorophenyl)methyl]amine
• IUPAC传统名: {[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}[(2-fluorophenyl)methyl]amine
• 别名: 1-[5,8-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]-N-(2-fluorobenzyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4253974
• LogD (pH = 7.4): 3.1443064
• Log P: 3.7250829
• 摩尔折射率: 114.7993 cm^3
• 极化性: 44.891117 Å^3
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.04
• LOG S: -4.01
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 5