2-{[(5-fluoro-2-hydroxyphenyl)methyl](methyl)amino}-N,2-dimethylpropanamide

• ChemBase编号: 415829
• 分子式: C13H19FN2O2
• 平均质量: 254.3005632
• 单一同位素质量: 254.14305608
• SMILES: c1(CN(C(C(=O)NC)(C)C)C)c(ccc(c1)F)O
• Canonical SMILES: CNC(=O)C(N(Cc1cc(F)ccc1O)C)(C)C
• InChI: InChI=1S/C13H19FN2O2/c1-13(2,12(18)15-3)16(4)8-9-7-10(14)5-6-11(9)17/h5-7,17H,8H2,1-4H3,(H,15,18)
• InChIKey: DPAAZIXQLYENMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-fluoro-2-hydroxyphenyl)methyl](methyl)amino}-N,2-dimethylpropanamide
• IUPAC传统名: 2-{[(5-fluoro-2-hydroxyphenyl)methyl](methyl)amino}-N,2-dimethylpropanamide
• 别名: 2-[(5-fluoro-2-hydroxybenzyl)(methyl)amino]-N,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 8.625753
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.60280883
• LogD (pH = 7.4): 1.04971
• Log P: 1.2553025
• 摩尔折射率: 68.8087 cm^3
• 极化性: 26.234137 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.4
• LOG S: -1.67
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4