{[2-(difluoromethoxy)phenyl]methyl}(methyl)[(2-methylpyridin-4-yl)methyl]amine

• ChemBase编号: 542682
• 分子式: C16H18F2N2O
• 平均质量: 292.3237264
• 单一同位素质量: 292.13871965
• SMILES: c1(c(OC(F)F)cccc1)CN(Cc1cc(ncc1)C)C
• Canonical SMILES: FC(Oc1ccccc1CN(Cc1ccnc(c1)C)C)F
• InChI: InChI=1S/C16H18F2N2O/c1-12-9-13(7-8-19-12)10-20(2)11-14-5-3-4-6-15(14)21-16(17)18/h3-9,16H,10-11H2,1-2H3
• InChIKey: JSSAPZCKCRQAEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(difluoromethoxy)phenyl]methyl}(methyl)[(2-methylpyridin-4-yl)methyl]amine
• IUPAC传统名: {[2-(difluoromethoxy)phenyl]methyl}(methyl)[(2-methylpyridin-4-yl)methyl]amine
• 别名: 1-[2-(difluoromethoxy)phenyl]-N-methyl-N-[(2-methylpyridin-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2864496
• LogD (pH = 7.4): 2.949265
• Log P: 3.3219004
• 摩尔折射率: 78.12 cm^3
• 极化性: 29.750252 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -1.51
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6