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

• ChemBase编号: 659528
• 分子式: C21H17FN4O3
• 平均质量: 392.3830832
• 单一同位素质量: 392.12846864
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CNCc1nonc1C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nc2cc3OCOc3cc2cc1CNCc1nonc1C
• InChI: InChI=1S/C21H17FN4O3/c1-12-18(26-29-25-12)10-23-9-15-6-14-7-19-20(28-11-27-19)8-17(14)24-21(15)13-2-4-16(22)5-3-13/h2-8,23H,9-11H2,1H3
• InChIKey: XTKQNIRNLNLMHQ-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}[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: {[6-(4-fluorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• 别名: 1-[6-(4-fluorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1155084
• LogD (pH = 7.4): 2.707124
• Log P: 3.0144207
• 摩尔折射率: 103.0273 cm^3
• 极化性: 41.66769 Å^3
• 极化表面积: 82.3 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: 7
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.28
• 极化表面积: 82.3 Å^2
• 可自由旋转的化学键: 5