({2-[(2-chlorophenyl)methoxy]-7-fluoroquinolin-3-yl}methyl)({imidazo[2,1-b][1,3]thiazol-6-ylmethyl})amine

• ChemBase编号: 363039
• 分子式: C23H18ClFN4OS
• 平均质量: 452.9316232
• 单一同位素质量: 452.08738812
• SMILES: c12nc(cn1ccs2)CNCc1c(nc2c(c1)ccc(c2)F)OCc1c(Cl)cccc1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CNCc1cn2c(n1)scc2)OCc1ccccc1Cl
• InChI: InChI=1S/C23H18ClFN4OS/c24-20-4-2-1-3-16(20)14-30-22-17(9-15-5-6-18(25)10-21(15)28-22)11-26-12-19-13-29-7-8-31-23(29)27-19/h1-10,13,26H,11-12,14H2
• InChIKey: FCJQGFVEDJBGEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[(2-chlorophenyl)methoxy]-7-fluoroquinolin-3-yl}methyl)({imidazo[2,1-b][1,3]thiazol-6-ylmethyl})amine
• IUPAC传统名: ({2-[(2-chlorophenyl)methoxy]-7-fluoroquinolin-3-yl}methyl)({imidazo[2,1-b][1,3]thiazol-6-ylmethyl})amine
• 别名: ({2-[(2-chlorobenzyl)oxy]-7-fluoro-3-quinolinyl}methyl)(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.584243
• LogD (pH = 7.4): 5.033221
• Log P: 5.223205
• 摩尔折射率: 131.1826 cm^3
• 极化性: 47.012512 Å^3
• 极化表面积: 51.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.42
• LOG S: -7.04
• 极化表面积: 51.45 Å^2
• 可自由旋转的化学键: 7