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

• ChemBase编号: 577495
• 分子式: C22H17FN2O2S
• 平均质量: 392.4459832
• 单一同位素质量: 392.09947701
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CNCc1cscc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nc2cc3OCOc3cc2cc1CNCc1cscc1
• InChI: InChI=1S/C22H17FN2O2S/c23-18-3-1-15(2-4-18)22-17(11-24-10-14-5-6-28-12-14)7-16-8-20-21(27-13-26-20)9-19(16)25-22/h1-9,12,24H,10-11,13H2
• InChIKey: ZPODJYRQOYYWSL-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}(thiophen-3-ylmethyl)amine
• IUPAC传统名: {[6-(4-fluorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}(thiophen-3-ylmethyl)amine
• 别名: 1-[6-(4-fluorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9490576
• LogD (pH = 7.4): 3.4125278
• Log P: 4.9931755
• 摩尔折射率: 105.6932 cm^3
• 极化性: 43.448994 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.27
• LOG S: -4.29
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 5