{[2-(3-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl}dimethylamine

• ChemBase编号: 839982
• 分子式: C20H21ClN2O2
• 平均质量: 356.84594
• 单一同位素质量: 356.1291556
• SMILES: n1c(c(cc2c1c(ccc2OC)OC)CN(C)C)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(c2c1nc(c1cccc(c1)Cl)c(c2)CN(C)C)OC
• InChI: InChI=1S/C20H21ClN2O2/c1-23(2)12-14-11-16-17(24-3)8-9-18(25-4)20(16)22-19(14)13-6-5-7-15(21)10-13/h5-11H,12H2,1-4H3
• InChIKey: ZNBCZLULNIEXDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl}dimethylamine
• IUPAC传统名: {[2-(3-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl}dimethylamine
• 别名: 1-[2-(3-chlorophenyl)-5,8-dimethoxy-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): 1.1055006
• LogD (pH = 7.4): 2.5956113
• Log P: 4.394075
• 摩尔折射率: 101.0174 cm^3
• 极化性: 41.894154 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: 4.43
• LOG S: -4.58
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5