({2-[(2-fluorophenyl)methoxy]-7-methoxyquinolin-3-yl}methyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 666716
• 分子式: C23H23FN4O2
• 平均质量: 406.4527232
• 单一同位素质量: 406.18050422
• SMILES: n1c(c(cc2c1cc(cc2)OC)CNCc1n(ccn1)C)OCc1c(F)cccc1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CNCc1nccn1C)OCc1ccccc1F
• InChI: InChI=1S/C23H23FN4O2/c1-28-10-9-26-22(28)14-25-13-18-11-16-7-8-19(29-2)12-21(16)27-23(18)30-15-17-5-3-4-6-20(17)24/h3-12,25H,13-15H2,1-2H3
• InChIKey: BFOKVCHYZGDQTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[(2-fluorophenyl)methoxy]-7-methoxyquinolin-3-yl}methyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: ({2-[(2-fluorophenyl)methoxy]-7-methoxyquinolin-3-yl}methyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: ({2-[(2-fluorobenzyl)oxy]-7-methoxy-3-quinolinyl}methyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.553276
• LogD (pH = 7.4): 3.6486468
• Log P: 3.738385
• 摩尔折射率: 113.0873 cm^3
• 极化性: 44.587467 Å^3
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.95
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 7