1-[({2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl}methyl)amino]propan-2-ol

• ChemBase编号: 569573
• 分子式: C21H23ClN2O2
• 平均质量: 370.87252
• 单一同位素质量: 370.14480567
• SMILES: n1c(c(cc2c1ccc(c2)C)CNCC(O)C)OCc1c(Cl)cccc1
• Canonical SMILES: CC(CNCc1cc2cc(C)ccc2nc1OCc1ccccc1Cl)O
• InChI: InChI=1S/C21H23ClN2O2/c1-14-7-8-20-17(9-14)10-18(12-23-11-15(2)25)21(24-20)26-13-16-5-3-4-6-19(16)22/h3-10,15,23,25H,11-13H2,1-2H3
• InChIKey: SXPANEOWRTZZOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[({2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl}methyl)amino]propan-2-ol
• IUPAC传统名: 1-[({2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl}methyl)amino]propan-2-ol
• 别名: 1-[({2-[(2-chlorobenzyl)oxy]-6-methyl-3-quinolinyl}methyl)amino]-2-propanol

理论计算性质

JChem

• Acid pKa: 15.296023
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8709468
• LogD (pH = 7.4): 3.5353563
• Log P: 4.694448
• 摩尔折射率: 105.1737 cm^3
• 极化性: 42.203762 Å^3
• 极化表面积: 54.38 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: 2
• Log P: 4.51
• LOG S: -5.1
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 7