{[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl}[(4-fluorophenyl)methyl]amine

• ChemBase编号: 839361
• 分子式: C24H20F2N2O
• 平均质量: 390.4252064
• 单一同位素质量: 390.15436971
• SMILES: n1c(c(cc2c1cc(cc2)F)CNCc1ccc(F)cc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(F)ccc2cc1CNCc1ccc(cc1)F
• InChI: InChI=1S/C24H20F2N2O/c1-29-22-4-2-3-18(12-22)24-19(11-17-7-10-21(26)13-23(17)28-24)15-27-14-16-5-8-20(25)9-6-16/h2-13,27H,14-15H2,1H3
• InChIKey: GKUIHXUESHOQOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl}[(4-fluorophenyl)methyl]amine
• IUPAC传统名: {[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl}[(4-fluorophenyl)methyl]amine
• 别名: (4-fluorobenzyl){[7-fluoro-2-(3-methoxyphenyl)-3-quinolinyl]methyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4980044
• LogD (pH = 7.4): 3.9019406
• Log P: 5.5745306
• 摩尔折射率: 109.5001 cm^3
• 极化性: 44.5317 Å^3
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.71
• LOG S: -5.08
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 5