2-[(5-propyl-1,2-oxazol-3-yl)formamido]-2-[2-(trifluoromethyl)phenyl]acetic acid

• ChemBase编号: 623375
• 分子式: C16H15F3N2O4
• 平均质量: 356.2965096
• 单一同位素质量: 356.09839163
• SMILES: c1(noc(c1)CCC)C(=O)NC(c1c(C(F)(F)F)cccc1)C(=O)O
• Canonical SMILES: CCCc1onc(c1)C(=O)NC(c1ccccc1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C16H15F3N2O4/c1-2-5-9-8-12(21-25-9)14(22)20-13(15(23)24)10-6-3-4-7-11(10)16(17,18)19/h3-4,6-8,13H,2,5H2,1H3,(H,20,22)(H,23,24)
• InChIKey: YXAWBIAOOBXJGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-propyl-1,2-oxazol-3-yl)formamido]-2-[2-(trifluoromethyl)phenyl]acetic acid
• IUPAC传统名: [(5-propyl-1,2-oxazol-3-yl)formamido][2-(trifluoromethyl)phenyl]acetic acid
• 别名: {[(5-propyl-3-isoxazolyl)carbonyl]amino}[2-(trifluoromethyl)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.8699799
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6222275
• LogD (pH = 7.4): 0.028026113
• Log P: 3.2568715
• 摩尔折射率: 81.794 cm^3
• 极化性: 29.767353 Å^3
• 极化表面积: 92.43 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: 5
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.99
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 7