2-({[2-(difluoromethoxy)phenyl]methyl}(methyl)amino)-N-methylpropanamide

• ChemBase编号: 360589
• 分子式: C13H18F2N2O2
• 平均质量: 272.2910264
• 单一同位素质量: 272.13363427
• SMILES: N(Cc1c(OC(F)F)cccc1)(C(C(=O)NC)C)C
• Canonical SMILES: CNC(=O)C(N(Cc1ccccc1OC(F)F)C)C
• InChI: InChI=1S/C13H18F2N2O2/c1-9(12(18)16-2)17(3)8-10-6-4-5-7-11(10)19-13(14)15/h4-7,9,13H,8H2,1-3H3,(H,16,18)
• InChIKey: XROUVCMMCZMAPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(difluoromethoxy)phenyl]methyl}(methyl)amino)-N-methylpropanamide
• IUPAC传统名: 2-({[2-(difluoromethoxy)phenyl]methyl}(methyl)amino)-N-methylpropanamide
• 别名: 2-[[2-(difluoromethoxy)benzyl](methyl)amino]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 14.415848
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.82994455
• LogD (pH = 7.4): 2.0501869
• Log P: 2.1472106
• 摩尔折射率: 68.3702 cm^3
• 极化性: 26.110586 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 1.85
• LOG S: -2.77
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5