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

• ChemBase编号: 400834
• 分子式: C22H24FN3OS
• 平均质量: 397.5088632
• 单一同位素质量: 397.16241162
• SMILES: c1(nc2c(cc1CNCc1c(F)cccc1)ccc(c2)SC)N1CCOCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CNCc1ccccc1F)N1CCOCC1
• InChI: InChI=1S/C22H24FN3OS/c1-28-19-7-6-16-12-18(15-24-14-17-4-2-3-5-20(17)23)22(25-21(16)13-19)26-8-10-27-11-9-26/h2-7,12-13,24H,8-11,14-15H2,1H3
• InChIKey: XEJFFWOFDQHLEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 4.02
• LOG S: -4.81
• 极化表面积: 37.39 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3549197
• LogD (pH = 7.4): 4.0791264
• Log P: 4.6686425
• 摩尔折射率: 114.6318 cm^3
• 极化性: 44.743855 Å^3
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 6