4,4,4-trifluoro-N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]phenyl}butanamide

• ChemBase编号: 336229
• 分子式: C21H17F3N2O2
• 平均质量: 386.3670896
• 单一同位素质量: 386.12421245
• SMILES: n1c2c(O)cccc2ccc1/C=C/c1c(NC(=O)CCC(F)(F)F)cccc1
• Canonical SMILES: O=C(Nc1ccccc1/C=C/c1ccc2c(n1)c(O)ccc2)CCC(F)(F)F
• InChI: InChI=1S/C21H17F3N2O2/c22-21(23,24)13-12-19(28)26-17-6-2-1-4-14(17)8-10-16-11-9-15-5-3-7-18(27)20(15)25-16/h1-11,27H,12-13H2,(H,26,28)/b10-8+
• InChIKey: WBIIHSNOWNCRJR-CSKARUKUSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]phenyl}butanamide
• IUPAC传统名: 4,4,4-trifluoro-N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]phenyl}butanamide
• 别名: 4,4,4-trifluoro-N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)vinyl]phenyl}butanamide

理论计算性质

JChem

• Acid pKa: 9.3197365
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.9489555
• LogD (pH = 7.4): 4.96812
• Log P: 4.9738135
• 摩尔折射率: 101.8421 cm^3
• 极化性: 38.40355 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.85
• LOG S: -4.73
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5