({2-[(2-chloroprop-2-en-1-yl)oxy]-6,7-dimethoxyquinolin-3-yl}methyl)[(2,3-difluorophenyl)methyl]amine

• ChemBase编号: 426742
• 分子式: C22H21ClF2N2O3
• 平均质量: 434.8635464
• 单一同位素质量: 434.12087666
• SMILES: n1c(c(cc2c1cc(c(c2)OC)OC)CNCc1c(c(F)ccc1)F)OCC(=C)Cl
• Canonical SMILES: COc1cc2cc(CNCc3cccc(c3F)F)c(nc2cc1OC)OCC(=C)Cl
• InChI: InChI=1S/C22H21ClF2N2O3/c1-13(23)12-30-22-16(11-26-10-14-5-4-6-17(24)21(14)25)7-15-8-19(28-2)20(29-3)9-18(15)27-22/h4-9,26H,1,10-12H2,2-3H3
• InChIKey: GRFCQEOSTKSVJR-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)[(2,3-difluorophenyl)methyl]amine
• IUPAC传统名: ({2-[(2-chloroprop-2-en-1-yl)oxy]-6,7-dimethoxyquinolin-3-yl}methyl)[(2,3-difluorophenyl)methyl]amine
• 别名: ({2-[(2-chloro-2-propen-1-yl)oxy]-6,7-dimethoxy-3-quinolinyl}methyl)(2,3-difluorobenzyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8235574
• LogD (pH = 7.4): 4.4439063
• Log P: 4.788583
• 摩尔折射率: 111.8547 cm^3
• 极化性: 43.89695 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: 4.75
• LOG S: -6.45
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 7