[(2-chlorophenyl)methyl]({[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl})amine

• ChemBase编号: 819914
• 分子式: C23H26ClN3O2
• 平均质量: 411.92444
• 单一同位素质量: 411.17135477
• SMILES: c1(nc2c(cc1CNCc1c(Cl)cccc1)c(ccc2OC)OC)N1CCCC1
• Canonical SMILES: COc1ccc(c2c1cc(CNCc1ccccc1Cl)c(n2)N1CCCC1)OC
• InChI: InChI=1S/C23H26ClN3O2/c1-28-20-9-10-21(29-2)22-18(20)13-17(23(26-22)27-11-5-6-12-27)15-25-14-16-7-3-4-8-19(16)24/h3-4,7-10,13,25H,5-6,11-12,14-15H2,1-2H3
• InChIKey: AWKJTSUGQJPOLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chlorophenyl)methyl]({[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl})amine
• IUPAC传统名: [(2-chlorophenyl)methyl]({[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl})amine
• 别名: (2-chlorobenzyl){[5,8-dimethoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5164711
• LogD (pH = 7.4): 4.2345514
• Log P: 4.8107233
• 摩尔折射率: 117.8542 cm^3
• 极化性: 46.425117 Å^3
• 极化表面积: 46.62 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: 4
• 质子供体: 1
• Log P: 5.59
• LOG S: -5.28
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 5