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

• ChemBase编号: 539187
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CNC(COC)C)c1ccc(cc1)F
• Canonical SMILES: COCC(NCc1cc2cc3OCOc3cc2nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C21H21FN2O3/c1-13(11-25-2)23-10-16-7-15-8-19-20(27-12-26-19)9-18(15)24-21(16)14-3-5-17(22)6-4-14/h3-9,13,23H,10-12H2,1-2H3
• InChIKey: FWKJSPNBQGXWPY-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}(1-methoxypropan-2-yl)amine
• IUPAC传统名: {[6-(4-fluorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}(1-methoxypropan-2-yl)amine
• 别名: N-{[6-(4-fluorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-1-methoxy-2-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.70757836
• LogD (pH = 7.4): 1.9083598
• Log P: 3.8578598
• 摩尔折射率: 99.4371 cm^3
• 极化性: 41.426586 Å^3
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.81
• LOG S: -3.18
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 5