4,4,4-trifluoro-3-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)butanoic acid

• ChemBase编号: 527087
• 分子式: C15H16F3NO4
• 平均质量: 331.2870496
• 单一同位素质量: 331.10314266
• SMILES: C(=O)(c1c(OCC(=C)C)cccc1)NC(C(F)(F)F)CC(=O)O
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NC(C(F)(F)F)CC(=O)O
• InChI: InChI=1S/C15H16F3NO4/c1-9(2)8-23-11-6-4-3-5-10(11)14(22)19-12(7-13(20)21)15(16,17)18/h3-6,12H,1,7-8H2,2H3,(H,19,22)(H,20,21)
• InChIKey: MNKVJMRHAHTSTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-3-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)butanoic acid
• IUPAC传统名: 4,4,4-trifluoro-3-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)butanoic acid
• 别名: 4,4,4-trifluoro-3-({2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}amino)butanoic acid

理论计算性质

JChem

• Acid pKa: 3.9730327
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0589708
• LogD (pH = 7.4): -0.5799723
• Log P: 2.5943613
• 摩尔折射率: 75.8453 cm^3
• 极化性: 28.306143 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.26
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7