2-{[(2-chlorophenyl)methyl](methyl)amino}-2-[4-fluoro-3-(hydroxymethyl)phenyl]acetic acid

• ChemBase编号: 667492
• 分子式: C17H17ClFNO3
• 平均质量: 337.7731832
• 单一同位素质量: 337.08809931
• SMILES: N(C(c1cc(c(cc1)F)CO)C(=O)O)(Cc1c(Cl)cccc1)C
• Canonical SMILES: OCc1cc(ccc1F)C(N(Cc1ccccc1Cl)C)C(=O)O
• InChI: InChI=1S/C17H17ClFNO3/c1-20(9-12-4-2-3-5-14(12)18)16(17(22)23)11-6-7-15(19)13(8-11)10-21/h2-8,16,21H,9-10H2,1H3,(H,22,23)
• InChIKey: XIFLFJBOAIEVRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chlorophenyl)methyl](methyl)amino}-2-[4-fluoro-3-(hydroxymethyl)phenyl]acetic acid
• IUPAC传统名: {[(2-chlorophenyl)methyl](methyl)amino}[4-fluoro-3-(hydroxymethyl)phenyl]acetic acid
• 别名: [(2-chlorobenzyl)(methyl)amino][4-fluoro-3-(hydroxymethyl)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.1993814
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5999273
• LogD (pH = 7.4): 0.48382992
• Log P: 0.6011177
• 摩尔折射率: 86.8803 cm^3
• 极化性: 33.350597 Å^3
• 极化表面积: 60.77 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: 4
• 质子供体: 2
• Log P: 3.41
• LOG S: -6.64
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6