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

• ChemBase编号: 471032
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: n1c(c(cc2c1c(ccc2OC)OC)CN(CCO)C)c1c(OC)cccc1
• Canonical SMILES: OCCN(Cc1cc2c(OC)ccc(c2nc1c1ccccc1OC)OC)C
• InChI: InChI=1S/C22H26N2O4/c1-24(11-12-25)14-15-13-17-19(27-3)9-10-20(28-4)22(17)23-21(15)16-7-5-6-8-18(16)26-2/h5-10,13,25H,11-12,14H2,1-4H3
• InChIKey: NOYYFSFIDHELLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593183
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.22468132
• LogD (pH = 7.4): 1.3978654
• Log P: 2.9422572
• 摩尔折射率: 108.9681 cm^3
• 极化性: 45.003036 Å^3
• 极化表面积: 64.05 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: 6
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.77
• 极化表面积: 64.05 Å^2
• 可自由旋转的化学键: 8