2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid

• ChemBase编号: 451054
• 分子式: C14H12F4N2O3
• 平均质量: 332.2502928
• 单一同位素质量: 332.07840513
• SMILES: C(c1cc(C(N(Cc2nocc2)C)C(=O)O)cc(c1)F)(F)(F)F
• Canonical SMILES: Fc1cc(cc(c1)C(F)(F)F)C(N(Cc1ccon1)C)C(=O)O
• InChI: InChI=1S/C14H12F4N2O3/c1-20(7-11-2-3-23-19-11)12(13(21)22)8-4-9(14(16,17)18)6-10(15)5-8/h2-6,12H,7H2,1H3,(H,21,22)
• InChIKey: DYSABGVRNMODNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
• IUPAC传统名: [3-fluoro-5-(trifluoromethyl)phenyl][methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
• 别名: [3-fluoro-5-(trifluoromethyl)phenyl][(isoxazol-3-ylmethyl)(methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.8902435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0186386
• LogD (pH = 7.4): -0.4317895
• Log P: 1.4662217
• 摩尔折射率: 72.1531 cm^3
• 极化性: 26.444769 Å^3
• 极化表面积: 66.57 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: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -5.64
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6