2-({[5,8-dimethoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 404272
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: n1c(c(cc2c1c(ccc2OC)OC)CN(CCO)C)c1cc(ccc1)C
• Canonical SMILES: OCCN(Cc1cc2c(OC)ccc(c2nc1c1cccc(c1)C)OC)C
• InChI: InChI=1S/C22H26N2O3/c1-15-6-5-7-16(12-15)21-17(14-24(2)10-11-25)13-18-19(26-3)8-9-20(27-4)22(18)23-21/h5-9,12-13,25H,10-11,14H2,1-4H3
• InChIKey: LRXCOWJEEGVJMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[5,8-dimethoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[5,8-dimethoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[5,8-dimethoxy-2-(3-methylphenyl)-3-quinolinyl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.593183
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43585718
• LogD (pH = 7.4): 2.0498712
• Log P: 3.6133497
• 摩尔折射率: 107.5461 cm^3
• 极化性: 44.282604 Å^3
• 极化表面积: 54.82 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: 5
• 质子供体: 1
• Log P: 4.07
• LOG S: -4.34
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 7