({2-[(2-chlorophenyl)methoxy]-7-methoxyquinolin-3-yl}methyl)(1-methoxypropan-2-yl)amine

• ChemBase编号: 531533
• 分子式: C22H25ClN2O3
• 平均质量: 400.8985
• 单一同位素质量: 400.15537035
• SMILES: n1c(c(cc2c1cc(cc2)OC)CNC(COC)C)OCc1c(Cl)cccc1
• Canonical SMILES: COCC(NCc1cc2ccc(cc2nc1OCc1ccccc1Cl)OC)C
• InChI: InChI=1S/C22H25ClN2O3/c1-15(13-26-2)24-12-18-10-16-8-9-19(27-3)11-21(16)25-22(18)28-14-17-6-4-5-7-20(17)23/h4-11,15,24H,12-14H2,1-3H3
• InChIKey: XGOVKWMWBRGNFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[(2-chlorophenyl)methoxy]-7-methoxyquinolin-3-yl}methyl)(1-methoxypropan-2-yl)amine
• IUPAC传统名: ({2-[(2-chlorophenyl)methoxy]-7-methoxyquinolin-3-yl}methyl)(1-methoxypropan-2-yl)amine
• 别名: ({2-[(2-chlorobenzyl)oxy]-7-methoxy-3-quinolinyl}methyl)(2-methoxy-1-methylethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9422289
• LogD (pH = 7.4): 3.6451232
• Log P: 4.6664815
• 摩尔折射率: 111.3469 cm^3
• 极化性: 44.859722 Å^3
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.9
• LOG S: -4.62
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 7