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

• ChemBase编号: 848553
• 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)CNCCn1cncc1)OCc1c(F)cccc1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CNCCn1cncc1)OCc1ccccc1F
• InChI: InChI=1S/C23H23FN4O2/c1-29-20-7-6-17-12-19(14-25-8-10-28-11-9-26-16-28)23(27-22(17)13-20)30-15-18-4-2-3-5-21(18)24/h2-7,9,11-13,16,25H,8,10,14-15H2,1H3
• InChIKey: YNGZSSYRKKDLCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.65457225
• LogD (pH = 7.4): 2.6622217
• Log P: 3.7424662
• 摩尔折射率: 113.2367 cm^3
• 极化性: 44.589718 Å^3
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.14
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 8