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

• ChemBase编号: 828134
• 分子式: C22H17FN2O2S
• 平均质量: 392.4459832
• 单一同位素质量: 392.09947701
• SMILES: n1c(c2cscc2)c(cc2c1cc1c(c2)OCO1)CNCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CNCc1cc2cc3OCOc3cc2nc1c1cscc1
• InChI: InChI=1S/C22H17FN2O2S/c23-18-3-1-2-14(6-18)10-24-11-17-7-16-8-20-21(27-13-26-20)9-19(16)25-22(17)15-4-5-28-12-15/h1-9,12,24H,10-11,13H2
• InChIKey: KZMUKWOUIZXTBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-fluorophenyl)methyl]({[6-(thiophen-3-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})amine
• IUPAC传统名: [(3-fluorophenyl)methyl]({[6-(thiophen-3-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})amine
• 别名: (3-fluorobenzyl){[6-(3-thienyl)[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): 1.9339048
• LogD (pH = 7.4): 3.3710036
• Log P: 4.9931755
• 摩尔折射率: 105.6932 cm^3
• 极化性: 43.460125 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: 4.3
• LOG S: -4.43
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 5