2-[(1-hydroxypropan-2-yl)amino]-N-(2,3,4-trifluorophenyl)acetamide

• ChemBase编号: 445878
• 分子式: C11H13F3N2O2
• 平均质量: 262.2283296
• 单一同位素质量: 262.09291233
• SMILES: c1(c(c(ccc1NC(=O)CNC(CO)C)F)F)F
• Canonical SMILES: CC(NCC(=O)Nc1ccc(c(c1F)F)F)CO
• InChI: InChI=1S/C11H13F3N2O2/c1-6(5-17)15-4-9(18)16-8-3-2-7(12)10(13)11(8)14/h2-3,6,15,17H,4-5H2,1H3,(H,16,18)
• InChIKey: CIIRRYWKDLSFCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-hydroxypropan-2-yl)amino]-N-(2,3,4-trifluorophenyl)acetamide
• IUPAC传统名: 2-[(1-hydroxypropan-2-yl)amino]-N-(2,3,4-trifluorophenyl)acetamide
• 别名: 2-[(2-hydroxy-1-methylethyl)amino]-N-(2,3,4-trifluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.44754
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.5407463
• LogD (pH = 7.4): 0.19080578
• Log P: 0.8739855
• 摩尔折射率: 60.4156 cm^3
• 极化性: 22.17086 Å^3
• 极化表面积: 61.36 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: 3
• Log P: 0.5
• LOG S: -1.54
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5