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

• ChemBase编号: 707808
• 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)CNC(c1nccs1)C)OCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)COc1nc2cc3OCOc3cc2cc1CNC(c1nccs1)C
• InChI: InChI=1S/C23H20FN3O3S/c1-14(23-25-5-6-31-23)26-11-17-8-16-9-20-21(30-13-29-20)10-19(16)27-22(17)28-12-15-3-2-4-18(24)7-15/h2-10,14,26H,11-13H2,1H3
• InChIKey: JRNBMCSPHULFMX-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)[1-(1,3-thiazol-2-yl)ethyl]amine
• IUPAC传统名: ({6-[(3-fluorophenyl)methoxy]-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)[1-(1,3-thiazol-2-yl)ethyl]amine
• 别名: ({6-[(3-fluorobenzyl)oxy][1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)[1-(1,3-thiazol-2-yl)ethyl]amine

理论计算性质

Provided by Chembridge

• 极化表面积: 65.5 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 3.63
• LOG S: -5.34

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4176579
• LogD (pH = 7.4): 4.5624413
• Log P: 4.6416407
• 摩尔折射率: 114.2418 cm^3
• 极化性: 45.586514 Å^3
• 极化表面积: 65.5 Å^2