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

• ChemBase编号: 395768
• 分子式: C14H13F3N2O4
• 平均质量: 330.2592296
• 单一同位素质量: 330.08274157
• SMILES: N(C(c1cc(OC(F)(F)F)ccc1)C(=O)O)(Cc1nocc1)C
• Canonical SMILES: CN(C(c1cccc(c1)OC(F)(F)F)C(=O)O)Cc1nocc1
• InChI: InChI=1S/C14H13F3N2O4/c1-19(8-10-5-6-22-18-10)12(13(20)21)9-3-2-4-11(7-9)23-14(15,16)17/h2-7,12H,8H2,1H3,(H,20,21)
• InChIKey: XZERRZLKPQBENV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0665371
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4942675
• LogD (pH = 7.4): 0.082062215
• Log P: 1.7521961
• 摩尔折射率: 69.0333 cm^3
• 极化性: 27.360407 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.76
• LOG S: -6.04
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7