[2-(4-chlorophenyl)ethyl]({[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl})amine

• ChemBase编号: 737877
• 分子式: C24H28ClN3O3
• 平均质量: 441.95042
• 单一同位素质量: 441.18191945
• SMILES: c1(nc2c(cc1CNCCc1ccc(Cl)cc1)c(ccc2OC)OC)N1CCOCC1
• Canonical SMILES: COc1ccc(c2c1cc(CNCCc1ccc(cc1)Cl)c(n2)N1CCOCC1)OC
• InChI: InChI=1S/C24H28ClN3O3/c1-29-21-7-8-22(30-2)23-20(21)15-18(24(27-23)28-11-13-31-14-12-28)16-26-10-9-17-3-5-19(25)6-4-17/h3-8,15,26H,9-14,16H2,1-2H3
• InChIKey: GSZMTARRTXLDGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-chlorophenyl)ethyl]({[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl})amine
• IUPAC传统名: [2-(4-chlorophenyl)ethyl]({[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl})amine
• 别名: 2-(4-chlorophenyl)-N-{[5,8-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3506323
• LogD (pH = 7.4): 2.6394618
• Log P: 4.4750867
• 摩尔折射率: 124.1427 cm^3
• 极化性: 48.86878 Å^3
• 极化表面积: 55.85 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: 5
• 质子供体: 1
• Log P: 5.55
• LOG S: -4.97
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 6