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

• ChemBase编号: 472328
• 分子式: C17H17F3N2O4
• 平均质量: 370.3230896
• 单一同位素质量: 370.11404169
• SMILES: c1(C(=O)NC(c2c(C(F)(F)F)cccc2)C(=O)O)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NC(c1ccccc1C(F)(F)F)C(=O)O)C
• InChI: InChI=1S/C17H17F3N2O4/c1-9(2)7-10-8-13(26-22-10)15(23)21-14(16(24)25)11-5-3-4-6-12(11)17(18,19)20/h3-6,8-9,14H,7H2,1-2H3,(H,21,23)(H,24,25)
• InChIKey: GCTCILJBRBCQEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.21
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.5150766
• LogD (pH = 7.4): -0.06029202
• Log P: 3.1878636
• 摩尔折射率: 86.1368 cm^3
• 极化性: 31.565168 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
• Acid pKa: 3.8305085
• 质子受体: 4