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

• ChemBase编号: 693677
• 分子式: C14H11F3N2O2
• 平均质量: 296.2445496
• 单一同位素质量: 296.07726226
• SMILES: c1(c(nc(cc1)C)c1cc(OC(F)(F)F)ccc1)C(=O)N
• Canonical SMILES: Cc1ccc(c(n1)c1cccc(c1)OC(F)(F)F)C(=O)N
• InChI: InChI=1S/C14H11F3N2O2/c1-8-5-6-11(13(18)20)12(19-8)9-3-2-4-10(7-9)21-14(15,16)17/h2-7H,1H3,(H2,18,20)
• InChIKey: CTNXMRIQMSORKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
• IUPAC传统名: 6-methyl-2-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
• 别名: 6-methyl-2-[3-(trifluoromethoxy)phenyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.479506
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1877193
• LogD (pH = 7.4): 3.2015913
• Log P: 3.201771
• 摩尔折射率: 65.4055 cm^3
• 极化性: 26.742842 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: 3.06
• LOG S: -3.98
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 3