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

• ChemBase编号: 536741
• 分子式: C24H21FN2O4
• 平均质量: 420.4329432
• 单一同位素质量: 420.14853538
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CNCc1oc(cc1)C)OCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)COc1nc2cc3OCOc3cc2cc1CNCc1ccc(o1)C
• InChI: InChI=1S/C24H21FN2O4/c1-15-5-6-20(31-15)12-26-11-18-8-17-9-22-23(30-14-29-22)10-21(17)27-24(18)28-13-16-3-2-4-19(25)7-16/h2-10,26H,11-14H2,1H3
• InChIKey: ZDRYNACVSBFBMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9018447
• LogD (pH = 7.4): 4.3873897
• Log P: 4.600725
• 摩尔折射率: 112.7531 cm^3
• 极化性: 44.58967 Å^3
• 极化表面积: 65.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.65
• LOG S: -5.61
• 极化表面积: 65.75 Å^2
• 可自由旋转的化学键: 7