5-[(6,7-dimethoxy-4-methylquinolin-2-yl)amino]pentan-1-ol

• ChemBase编号: 321916
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: c12nc(cc(c1cc(c(c2)OC)OC)C)NCCCCCO
• Canonical SMILES: Cc1cc(NCCCCCO)nc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C17H24N2O3/c1-12-9-17(18-7-5-4-6-8-20)19-14-11-16(22-3)15(21-2)10-13(12)14/h9-11,20H,4-8H2,1-3H3,(H,18,19)
• InChIKey: QGAZTJSTPDHPDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(6,7-dimethoxy-4-methylquinolin-2-yl)amino]pentan-1-ol
• IUPAC传统名: 5-[(6,7-dimethoxy-4-methylquinolin-2-yl)amino]pentan-1-ol
• 别名: 5-[(6,7-dimethoxy-4-methylquinolin-2-yl)amino]pentan-1-ol

理论计算性质

JChem

• Acid pKa: 16.843914
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1740183
• LogD (pH = 7.4): 2.456284
• Log P: 2.728004
• 摩尔折射率: 88.8575 cm^3
• 极化性: 34.700085 Å^3
• 极化表面积: 63.61 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: 4
• 质子供体: 2
• Log P: 3.38
• LOG S: -4.31
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 8