6-fluoro-2-({[3-(pyridin-3-yloxy)propyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 559026
• 分子式: C18H18FN3O2
• 平均质量: 327.3528232
• 单一同位素质量: 327.13830505
• SMILES: c12c(nc(cc1O)CNCCCOc1cnccc1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCCCOc1cccnc1
• InChI: InChI=1S/C18H18FN3O2/c19-13-4-5-17-16(9-13)18(23)10-14(22-17)11-20-7-2-8-24-15-3-1-6-21-12-15/h1,3-6,9-10,12,20H,2,7-8,11H2,(H,22,23)
• InChIKey: LETBWDWZFLFXEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-({[3-(pyridin-3-yloxy)propyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-({[3-(pyridin-3-yloxy)propyl]amino}methyl)quinolin-4-ol
• 别名: 6-fluoro-2-({[3-(pyridin-3-yloxy)propyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.949871
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.46378154
• LogD (pH = 7.4): 1.3373791
• Log P: 2.0004892
• 摩尔折射率: 88.1631 cm^3
• 极化性: 35.45565 Å^3
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.94
• LOG S: -3.09
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 7