2-({[2-(furan-2-yl)phenyl]methyl}(methyl)amino)-N,N-dimethylpropanamide

• ChemBase编号: 788233
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: C(=O)(C(N(Cc1c(c2occc2)cccc1)C)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N(C)C)C)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C17H22N2O2/c1-13(17(20)18(2)3)19(4)12-14-8-5-6-9-15(14)16-10-7-11-21-16/h5-11,13H,12H2,1-4H3
• InChIKey: WGFHZZHBJQCYGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(furan-2-yl)phenyl]methyl}(methyl)amino)-N,N-dimethylpropanamide
• IUPAC传统名: 2-({[2-(furan-2-yl)phenyl]methyl}(methyl)amino)-N,N-dimethylpropanamide
• 别名: 2-[[2-(2-furyl)benzyl](methyl)amino]-N,N-dimethylpropanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.109701104
• LogD (pH = 7.4): 1.6481724
• Log P: 2.3092716
• 摩尔折射率: 84.3219 cm^3
• 极化性: 33.792725 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.75
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5