2-(4-fluoro-3-methylphenyl)-2-[methyl(prop-2-yn-1-yl)amino]acetic acid

• ChemBase编号: 678981
• 分子式: C13H14FNO2
• 平均质量: 235.2541632
• 单一同位素质量: 235.10085691
• SMILES: c1(C(C(=O)O)N(CC#C)C)cc(c(cc1)F)C
• Canonical SMILES: C#CCN(C(c1ccc(c(c1)C)F)C(=O)O)C
• InChI: InChI=1S/C13H14FNO2/c1-4-7-15(3)12(13(16)17)10-5-6-11(14)9(2)8-10/h1,5-6,8,12H,7H2,2-3H3,(H,16,17)
• InChIKey: TVZHHMGIGBJRME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoro-3-methylphenyl)-2-[methyl(prop-2-yn-1-yl)amino]acetic acid
• IUPAC传统名: (4-fluoro-3-methylphenyl)[methyl(prop-2-yn-1-yl)amino]acetic acid
• 别名: (4-fluoro-3-methylphenyl)[methyl(prop-2-yn-1-yl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.801232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.02387491
• LogD (pH = 7.4): -0.5557703
• Log P: -0.013087506
• 摩尔折射率: 63.2684 cm^3
• 极化性: 23.760302 Å^3
• 极化表面积: 40.54 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: 1
• Log P: 0.17
• LOG S: -3.13
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5