{[5,8-dimethoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}dimethylamine

• ChemBase编号: 739730
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: n1c(c(cc2c1c(ccc2OC)OC)CN(C)C)c1cc(ccc1)C
• Canonical SMILES: COc1ccc(c2c1nc(c1cccc(c1)C)c(c2)CN(C)C)OC
• InChI: InChI=1S/C21H24N2O2/c1-14-7-6-8-15(11-14)20-16(13-23(2)3)12-17-18(24-4)9-10-19(25-5)21(17)22-20/h6-12H,13H2,1-5H3
• InChIKey: ZQLFMBLEKNQNRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5,8-dimethoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}dimethylamine
• IUPAC传统名: {[5,8-dimethoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}dimethylamine
• 别名: 1-[5,8-dimethoxy-2-(3-methylphenyl)-3-quinolinyl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0138392
• LogD (pH = 7.4): 2.50242
• Log P: 4.303452
• 摩尔折射率: 101.2538 cm^3
• 极化性: 41.875458 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.32
• LOG S: -4.33
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5