N-ethyl-2-[2-(trifluoromethoxy)phenyl]pyridine-4-carboxamide

• ChemBase编号: 775116
• 分子式: C15H13F3N2O2
• 平均质量: 310.2711296
• 单一同位素质量: 310.09291233
• SMILES: C(Oc1c(c2cc(C(=O)NCC)ccn2)cccc1)(F)(F)F
• Canonical SMILES: CCNC(=O)c1ccnc(c1)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C15H13F3N2O2/c1-2-19-14(21)10-7-8-20-12(9-10)11-5-3-4-6-13(11)22-15(16,17)18/h3-9H,2H2,1H3,(H,19,21)
• InChIKey: GNRDZVWFVPUYJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[2-(trifluoromethoxy)phenyl]pyridine-4-carboxamide
• IUPAC传统名: N-ethyl-2-[2-(trifluoromethoxy)phenyl]pyridine-4-carboxamide
• 别名: N-ethyl-2-[2-(trifluoromethoxy)phenyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.398156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6507592
• LogD (pH = 7.4): 3.6508834
• Log P: 3.6508849
• 摩尔折射率: 70.4593 cm^3
• 极化性: 28.633509 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.79
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5