4,4,4-trifluoro-3-{3-[(4-fluorophenyl)formamido]propanamido}butanoic acid

• ChemBase编号: 696961
• 分子式: C14H14F4N2O4
• 平均质量: 350.2655728
• 单一同位素质量: 350.08896982
• SMILES: C(C(CC(=O)O)NC(=O)CCNC(=O)c1ccc(cc1)F)(F)(F)F
• Canonical SMILES: O=C(NC(C(F)(F)F)CC(=O)O)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C14H14F4N2O4/c15-9-3-1-8(2-4-9)13(24)19-6-5-11(21)20-10(7-12(22)23)14(16,17)18/h1-4,10H,5-7H2,(H,19,24)(H,20,21)(H,22,23)
• InChIKey: YSNNHWBUULXXRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-3-{3-[(4-fluorophenyl)formamido]propanamido}butanoic acid
• IUPAC传统名: 4,4,4-trifluoro-3-{3-[(4-fluorophenyl)formamido]propanamido}butanoic acid
• 别名: 4,4,4-trifluoro-3-({3-[(4-fluorobenzoyl)amino]propanoyl}amino)butanoic acid

理论计算性质

JChem

• Acid pKa: 3.98926
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.46808752
• LogD (pH = 7.4): -2.1247783
• Log P: 1.051853
• 摩尔折射率: 73.6567 cm^3
• 极化性: 27.247257 Å^3
• 极化表面积: 95.5 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: 3
• Log P: 1.77
• LOG S: -3.27
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 7