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

• ChemBase编号: 683091
• 分子式: C23H20FN3O3S
• 平均质量: 437.4866032
• 单一同位素质量: 437.12094074
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CNCc1nc(sc1)C)OCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)COc1nc2cc3OCOc3cc2cc1CNCc1csc(n1)C
• InChI: InChI=1S/C23H20FN3O3S/c1-14-26-19(12-31-14)10-25-9-17-6-16-7-21-22(30-13-29-21)8-20(16)27-23(17)28-11-15-3-2-4-18(24)5-15/h2-8,12,25H,9-11,13H2,1H3
• InChIKey: HXURHXCWMWTWNM-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)[(2-methyl-1,3-thiazol-4-yl)methyl]amine
• IUPAC传统名: ({6-[(3-fluorophenyl)methoxy]-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine
• 别名: ({6-[(3-fluorobenzyl)oxy][1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7692087
• LogD (pH = 7.4): 4.0787034
• Log P: 4.2042465
• 摩尔折射率: 114.3394 cm^3
• 极化性: 45.503445 Å^3
• 极化表面积: 65.5 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: 3.82
• LOG S: -5.66
• 极化表面积: 65.5 Å^2
• 可自由旋转的化学键: 7