({2-[(2-chloroprop-2-en-1-yl)oxy]-6,7-dimethoxyquinolin-3-yl}methyl)[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 423817
• 分子式: C21H25ClN4O3
• 平均质量: 416.9012
• 单一同位素质量: 416.16151836
• SMILES: n1n(c(c(c1)CNCc1c(nc2c(c1)cc(c(c2)OC)OC)OCC(=C)Cl)C)C
• Canonical SMILES: COc1cc2cc(CNCc3cnn(c3C)C)c(nc2cc1OC)OCC(=C)Cl
• InChI: InChI=1S/C21H25ClN4O3/c1-13(22)12-29-21-16(9-23-10-17-11-24-26(3)14(17)2)6-15-7-19(27-4)20(28-5)8-18(15)25-21/h6-8,11,23H,1,9-10,12H2,2-5H3
• InChIKey: JRWSKBLZFLQXGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[(2-chloroprop-2-en-1-yl)oxy]-6,7-dimethoxyquinolin-3-yl}methyl)[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: ({2-[(2-chloroprop-2-en-1-yl)oxy]-6,7-dimethoxyquinolin-3-yl}methyl)[(1,5-dimethylpyrazol-4-yl)methyl]amine
• 别名: ({2-[(2-chloro-2-propen-1-yl)oxy]-6,7-dimethoxy-3-quinolinyl}methyl)[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7972786
• LogD (pH = 7.4): 2.5208104
• Log P: 3.1306005
• 摩尔折射率: 125.475 cm^3
• 极化性: 44.890987 Å^3
• 极化表面积: 70.43 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: 7
• 质子供体: 1
• Log P: 2.87
• LOG S: -5.17
• 极化表面积: 70.43 Å^2
• 可自由旋转的化学键: 7