({2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl}methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 437438
• 分子式: C23H23ClN4O
• 平均质量: 406.90792
• 单一同位素质量: 406.15603906
• SMILES: n1c(c(cc2c1ccc(c2)C)CNCc1cn(nc1)C)OCc1c(Cl)cccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)OCc1ccccc1Cl)CNCc1cnn(c1)C
• InChI: InChI=1S/C23H23ClN4O/c1-16-7-8-22-19(9-16)10-20(13-25-11-17-12-26-28(2)14-17)23(27-22)29-15-18-5-3-4-6-21(18)24/h3-10,12,14,25H,11,13,15H2,1-2H3
• InChIKey: VKKYJCMUMLBWBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl}methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: ({2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl}methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: ({2-[(2-chlorobenzyl)oxy]-6-methyl-3-quinolinyl}methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8686798
• LogD (pH = 7.4): 4.5782447
• Log P: 5.120308
• 摩尔折射率: 127.9786 cm^3
• 极化性: 46.06291 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.07
• LOG S: -6.41
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7