2-{[(5-hydroxypentyl)amino]methyl}-6,8-dimethylquinolin-4-ol

• ChemBase编号: 427848
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: c12c(nc(cc1O)CNCCCCCO)c(cc(c2)C)C
• Canonical SMILES: OCCCCCNCc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C17H24N2O2/c1-12-8-13(2)17-15(9-12)16(21)10-14(19-17)11-18-6-4-3-5-7-20/h8-10,18,20H,3-7,11H2,1-2H3,(H,19,21)
• InChIKey: VOECHCOANIEUTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-hydroxypentyl)amino]methyl}-6,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-{[(5-hydroxypentyl)amino]methyl}-6,8-dimethylquinolin-4-ol
• 别名: 2-{[(5-hydroxypentyl)amino]methyl}-6,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.632648
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.015940106
• LogD (pH = 7.4): 1.6809865
• Log P: 2.8257878
• 摩尔折射率: 85.1717 cm^3
• 极化性: 34.29374 Å^3
• 极化表面积: 65.38 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: 2.79
• LOG S: -2.68
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7