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

• ChemBase编号: 789331
• 分子式: C23H19FN2O2S
• 平均质量: 406.4725632
• 单一同位素质量: 406.11512708
• SMILES: n1c(c2cscc2)c(cc2c1cc1c(c2)OCO1)CNCCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCNCc1cc2cc3OCOc3cc2nc1c1cscc1
• InChI: InChI=1S/C23H19FN2O2S/c24-19-3-1-2-15(8-19)4-6-25-12-18-9-17-10-21-22(28-14-27-21)11-20(17)26-23(18)16-5-7-29-13-16/h1-3,5,7-11,13,25H,4,6,12,14H2
• InChIKey: OUHZRLQHJQGFBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0655572
• LogD (pH = 7.4): 2.8097694
• Log P: 5.2818365
• 摩尔折射率: 110.4482 cm^3
• 极化性: 45.229153 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: 5.24
• LOG S: -5.0
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 6