{[2-(3,4-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}dimethylamine

• ChemBase编号: 524165
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: n1c(c(cc2c1c(ccc2)C)CN(C)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nc2c(C)cccc2cc1CN(C)C
• InChI: InChI=1S/C21H24N2O2/c1-14-7-6-8-15-11-17(13-23(2)3)21(22-20(14)15)16-9-10-18(24-4)19(12-16)25-5/h6-12H,13H2,1-5H3
• InChIKey: PRZNTZICOZXAIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3,4-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}dimethylamine
• IUPAC传统名: {[2-(3,4-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}dimethylamine
• 别名: 1-[2-(3,4-dimethoxyphenyl)-8-methyl-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): 0.992602
• LogD (pH = 7.4): 2.4475694
• Log P: 4.303452
• 摩尔折射率: 101.2538 cm^3
• 极化性: 41.868626 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: 3.61
• LOG S: -3.73
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5