2-[({2-[4-(dimethylamino)phenyl]ethyl}amino)methyl]-6-fluoroquinolin-4-ol

• ChemBase编号: 733247
• 分子式: C20H22FN3O
• 平均质量: 339.4065832
• 单一同位素质量: 339.17469056
• SMILES: c12c(nc(cc1O)CNCCc1ccc(N(C)C)cc1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C20H22FN3O/c1-24(2)17-6-3-14(4-7-17)9-10-22-13-16-12-20(25)18-11-15(21)5-8-19(18)23-16/h3-8,11-12,22H,9-10,13H2,1-2H3,(H,23,25)
• InChIKey: BXNCPFXEXLDHLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({2-[4-(dimethylamino)phenyl]ethyl}amino)methyl]-6-fluoroquinolin-4-ol
• IUPAC传统名: 2-[({2-[4-(dimethylamino)phenyl]ethyl}amino)methyl]-6-fluoroquinolin-4-ol
• 别名: 2-[({2-[4-(dimethylamino)phenyl]ethyl}amino)methyl]-6-fluoroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.963576
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7805101
• LogD (pH = 7.4): 2.6152058
• Log P: 3.5683184
• 摩尔折射率: 98.6986 cm^3
• 极化性: 38.591736 Å^3
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.99
• LOG S: -4.07
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 6