2-[2-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

• ChemBase编号: 614698
• 分子式: C13H9F3N2O2
• 平均质量: 282.2179696
• 单一同位素质量: 282.0616122
• SMILES: c1(c(c2c(OC(F)(F)F)cccc2)nccc1)C(=O)N
• Canonical SMILES: NC(=O)c1cccnc1c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C13H9F3N2O2/c14-13(15,16)20-10-6-2-1-4-8(10)11-9(12(17)19)5-3-7-18-11/h1-7H,(H2,17,19)
• InChIKey: WDZQYBYLDNWGKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
• IUPAC传统名: 2-[2-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
• 别名: 2-[2-(trifluoromethoxy)phenyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.075439
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.069911
• LogD (pH = 7.4): 3.0703948
• Log P: 3.070401
• 摩尔折射率: 60.814 cm^3
• 极化性: 25.001701 Å^3
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.97
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 3