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

• ChemBase编号: 666559
• 分子式: C24H18F2N2O2
• 平均质量: 404.4087264
• 单一同位素质量: 404.13363427
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CNCc1c(F)cccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nc2cc3OCOc3cc2cc1CNCc1ccccc1F
• InChI: InChI=1S/C24H18F2N2O2/c25-19-7-5-15(6-8-19)24-18(13-27-12-16-3-1-2-4-20(16)26)9-17-10-22-23(30-14-29-22)11-21(17)28-24/h1-11,27H,12-14H2
• InChIKey: ARBGWXFPNMJIFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5124688
• LogD (pH = 7.4): 4.167664
• Log P: 5.3554354
• 摩尔折射率: 108.8038 cm^3
• 极化性: 44.44592 Å^3
• 极化表面积: 43.38 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: 4
• 质子供体: 1
• Log P: 4.77
• LOG S: -4.6
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 5