{[2-(difluoromethoxy)phenyl]methyl}(methyl)[1-(pyridin-3-yl)ethyl]amine

• ChemBase编号: 718738
• 分子式: C16H18F2N2O
• 平均质量: 292.3237264
• 单一同位素质量: 292.13871965
• SMILES: N(Cc1c(OC(F)F)cccc1)(C(c1cnccc1)C)C
• Canonical SMILES: FC(Oc1ccccc1CN(C(c1cccnc1)C)C)F
• InChI: InChI=1S/C16H18F2N2O/c1-12(13-7-5-9-19-10-13)20(2)11-14-6-3-4-8-15(14)21-16(17)18/h3-10,12,16H,11H2,1-2H3
• InChIKey: SXKBFJOFTOWUQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(difluoromethoxy)phenyl]methyl}(methyl)[1-(pyridin-3-yl)ethyl]amine
• IUPAC传统名: {[2-(difluoromethoxy)phenyl]methyl}(methyl)[1-(pyridin-3-yl)ethyl]amine
• 别名: N-[2-(difluoromethoxy)benzyl]-N-methyl-1-pyridin-3-ylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5001092
• LogD (pH = 7.4): 3.1818044
• Log P: 3.6071053
• 摩尔折射率: 77.9473 cm^3
• 极化性: 29.824125 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: 2.8
• LOG S: -1.42
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6