N-[4-fluoro-3-({[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 396757
• 分子式: C14H17F4N3O2
• 平均质量: 335.2972928
• 单一同位素质量: 335.12568968
• SMILES: C([C@H](NC(=O)Nc1cc(NC(=O)C)ccc1F)C(C)C)(F)(F)F
• Canonical SMILES: O=C(Nc1cc(ccc1F)NC(=O)C)N[C@@H](C(F)(F)F)C(C)C
• InChI: InChI=1S/C14H17F4N3O2/c1-7(2)12(14(16,17)18)21-13(23)20-11-6-9(19-8(3)22)4-5-10(11)15/h4-7,12H,1-3H3,(H,19,22)(H2,20,21,23)/t12-/m1/s1
• InChIKey: VPBHKFPEUMPEQS-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-fluoro-3-({[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: N-[4-fluoro-3-({[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoyl}amino)phenyl]acetamide
• 别名: N-{4-fluoro-3-[({[(1R)-2-methyl-1-(trifluoromethyl)propyl]amino}carbonyl)amino]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.363657
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.740665
• LogD (pH = 7.4): 2.7406206
• Log P: 2.7406654
• 摩尔折射率: 78.4383 cm^3
• 极化性: 27.815445 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.35
• LOG S: -4.51
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 5