3-[2-(pyrazin-2-yl)-1-[4-(trifluoromethyl)phenyl]ethoxy]propanoic acid

• ChemBase编号: 100817
• 分子式: C16H15F3N2O3
• 平均质量: 340.2971096
• 单一同位素质量: 340.10347701
• SMILES: FC(c1ccc(cc1)C(Cc1cnccn1)OCCC(=O)O)(F)F
• Canonical SMILES: OC(=O)CCOC(c1ccc(cc1)C(F)(F)F)Cc1nccnc1
• InChI: InChI=1S/C16H15F3N2O3/c17-16(18,19)12-3-1-11(2-4-12)14(24-8-5-15(22)23)9-13-10-20-6-7-21-13/h1-4,6-7,10,14H,5,8-9H2,(H,22,23)
• InChIKey: AFMLTUYQSBFOMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(pyrazin-2-yl)-1-[4-(trifluoromethyl)phenyl]ethoxy]propanoic acid
• IUPAC传统名: 3-[2-(pyrazin-2-yl)-1-[4-(trifluoromethyl)phenyl]ethoxy]propanoic acid
• 别名: 3-[2-(Pyrazin-2-yl)-1-[4-(trifluoromethyl)phenyl]ethoxy]propanoic acid

登记号

• MDL号: MFCD00232862
• PubChem SID: 162086652
• PubChem CID: 2782931

理论计算性质

• Acid pKa: 3.6051579
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21704713
• LogD (pH = 7.4): -1.2326393
• Log P: 2.109247
• 摩尔折射率: 78.529 cm^3
• 极化性: 29.67711 Å^3
• 极化表面积: 72.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 113-115°C