2,2,2-trifluoro-N-{2-[2-(pyridin-3-yl)acetamido]ethyl}acetamide

• ChemBase编号: 764532
• 分子式: C11H12F3N3O2
• 平均质量: 275.2270896
• 单一同位素质量: 275.0881613
• SMILES: C(C(=O)NCCNC(=O)Cc1cnccc1)(F)(F)F
• Canonical SMILES: O=C(Cc1cccnc1)NCCNC(=O)C(F)(F)F
• InChI: InChI=1S/C11H12F3N3O2/c12-11(13,14)10(19)17-5-4-16-9(18)6-8-2-1-3-15-7-8/h1-3,7H,4-6H2,(H,16,18)(H,17,19)
• InChIKey: CEWULKSVSXPCMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoro-N-{2-[2-(pyridin-3-yl)acetamido]ethyl}acetamide
• IUPAC传统名: 2,2,2-trifluoro-N-{2-[2-(pyridin-3-yl)acetamido]ethyl}acetamide
• 别名: 2,2,2-trifluoro-N-{2-[(pyridin-3-ylacetyl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 6.037502
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.25889906
• LogD (pH = 7.4): -0.877282
• Log P: -0.30971596
• 摩尔折射率: 60.3314 cm^3
• 极化性: 22.416363 Å^3
• 极化表面积: 71.09 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: -0.71
• LOG S: -0.61
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5