2-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}hexanamide

• ChemBase编号: 741050
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: c12c(nc(cc1O)CNC(C(=O)N)CCCC)ccc(c2)F
• Canonical SMILES: CCCCC(C(=O)N)NCc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C16H20FN3O2/c1-2-3-4-14(16(18)22)19-9-11-8-15(21)12-7-10(17)5-6-13(12)20-11/h5-8,14,19H,2-4,9H2,1H3,(H2,18,22)(H,20,21)
• InChIKey: RIWNEJNXKGPBLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}hexanamide
• IUPAC传统名: 2-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}hexanamide
• 别名: N~2~-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]norleucinamide

理论计算性质

JChem

• Acid pKa: 9.955238
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6963984
• LogD (pH = 7.4): 2.0887477
• Log P: 2.2613225
• 摩尔折射率: 81.0291 cm^3
• 极化性: 32.818077 Å^3
• 极化表面积: 88.24 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: 4
• 质子供体: 3
• Log P: 2.64
• LOG S: -3.68
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 7