[(3-fluorophenyl)methyl]({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl})amine

• ChemBase编号: 476968
• 分子式: C22H19FN2S
• 平均质量: 362.4630632
• 单一同位素质量: 362.12529784
• SMILES: n1c(c(cc2c1c(ccc2)C)CNCc1cc(F)ccc1)c1sccc1
• Canonical SMILES: Fc1cccc(c1)CNCc1cc2cccc(c2nc1c1cccs1)C
• InChI: InChI=1S/C22H19FN2S/c1-15-5-2-7-17-12-18(14-24-13-16-6-3-8-19(23)11-16)22(25-21(15)17)20-9-4-10-26-20/h2-12,24H,13-14H2,1H3
• InChIKey: VASLCHCMZNBCJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-fluorophenyl)methyl]({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl})amine
• IUPAC传统名: [(3-fluorophenyl)methyl]({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl})amine
• 别名: (3-fluorobenzyl){[8-methyl-2-(2-thienyl)-3-quinolinyl]methyl}amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8320975
• LogD (pH = 7.4): 4.2878394
• Log P: 5.8800693
• 摩尔折射率: 104.7516 cm^3
• 极化性: 42.839108 Å^3
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.89
• LOG S: -5.33
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 5