9,9,9-trifluoro-8-oxo-N-phenylnonanamide

• ChemBase编号: 5197
• 分子式: C15H18F3NO2
• 平均质量: 301.3041296
• 单一同位素质量: 301.12896348
• SMILES: c1ccccc1NC(=O)CCCCCCC(=O)C(F)(F)F
• Canonical SMILES: O=C(Nc1ccccc1)CCCCCCC(=O)C(F)(F)F
• InChI: InChI=1S/C15H18F3NO2/c16-15(17,18)13(20)10-6-1-2-7-11-14(21)19-12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,10-11H2,(H,19,21)
• InChIKey: KRCXZGYVOZSCSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9,9,9-trifluoro-8-oxo-N-phenylnonanamide
• IUPAC传统名: 9,9,9-trifluoro-8-oxo-N-phenylnonanamide
• 别名: 9,9,9-TRIFLUORO-8-OXO-N-PHENYLNONANAMIDE

登记号

• PubChem SID: 99444024; 160968627
• PubChem CID: 9882812

理论计算性质

JChem

• Acid pKa: 13.959905
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2760477
• LogD (pH = 7.4): 4.2760477
• Log P: 4.2760477
• 摩尔折射率: 74.7796 cm^3
• 极化性: 27.454065 Å^3
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.68
• LOG S: -4.98
• 溶解度: 3.13e-03 g/l

详细说明

DrugBank - DB07553

Drug information: experimental