{[6-(thiophen-3-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}({[2-(trifluoromethyl)phenyl]methyl})amine

• ChemBase编号: 751934
• 分子式: C23H17F3N2O2S
• 平均质量: 442.4534896
• 单一同位素质量: 442.09628345
• SMILES: n1c(c2cscc2)c(cc2c1cc1c(c2)OCO1)CNCc1c(C(F)(F)F)cccc1
• Canonical SMILES: FC(c1ccccc1CNCc1cc2cc3OCOc3cc2nc1c1cscc1)(F)F
• InChI: InChI=1S/C23H17F3N2O2S/c24-23(25,26)18-4-2-1-3-14(18)10-27-11-17-7-16-8-20-21(30-13-29-20)9-19(16)28-22(17)15-5-6-31-12-15/h1-9,12,27H,10-11,13H2
• InChIKey: HNVSZUUJLPGYRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[6-(thiophen-3-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}({[2-(trifluoromethyl)phenyl]methyl})amine
• IUPAC传统名: {[6-(thiophen-3-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}({[2-(trifluoromethyl)phenyl]methyl})amine
• 别名: 1-[6-(3-thienyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]-N-[2-(trifluoromethyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6540205
• LogD (pH = 7.4): 4.063025
• Log P: 5.728322
• 摩尔折射率: 111.4505 cm^3
• 极化性: 44.714363 Å^3
• 极化表面积: 43.38 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: 4
• 质子供体: 1
• Log P: 5.04
• LOG S: -5.17
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 5