2-({2-[(2-methylquinolin-8-yl)oxy]ethyl}amino)propan-1-ol

• ChemBase编号: 863944
• 分子式: C15H20N2O2
• 平均质量: 260.3315
• 单一同位素质量: 260.15247789
• SMILES: n1c2c(OCCNC(CO)C)cccc2ccc1C
• Canonical SMILES: OCC(NCCOc1cccc2c1nc(C)cc2)C
• InChI: InChI=1S/C15H20N2O2/c1-11-6-7-13-4-3-5-14(15(13)17-11)19-9-8-16-12(2)10-18/h3-7,12,16,18H,8-10H2,1-2H3
• InChIKey: MGDCBFJUHRJRTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(2-methylquinolin-8-yl)oxy]ethyl}amino)propan-1-ol
• IUPAC传统名: 2-({2-[(2-methylquinolin-8-yl)oxy]ethyl}amino)propan-1-ol
• 别名: 2-({2-[(2-methylquinolin-8-yl)oxy]ethyl}amino)propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.129244
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5996952
• LogD (pH = 7.4): -0.16691819
• Log P: 1.466669
• 摩尔折射率: 74.4695 cm^3
• 极化性: 30.764154 Å^3
• 极化表面积: 54.38 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: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -1.94
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 6