6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine-2-carboxamide

• ChemBase编号: 766654
• 分子式: C15H11F3N2O
• 平均质量: 292.2558496
• 单一同位素质量: 292.08234764
• SMILES: C(c1ccc(/C=C/c2nc(C(=O)N)ccc2)cc1)(F)(F)F
• Canonical SMILES: NC(=O)c1cccc(n1)/C=C/c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H11F3N2O/c16-15(17,18)11-7-4-10(5-8-11)6-9-12-2-1-3-13(20-12)14(19)21/h1-9H,(H2,19,21)/b9-6+
• InChIKey: WBTSLRZFLBHRQS-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine-2-carboxamide
• IUPAC传统名: 6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine-2-carboxamide
• 别名: 6-{(E)-2-[4-(trifluoromethyl)phenyl]vinyl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.098702
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4434066
• LogD (pH = 7.4): 3.4434147
• Log P: 3.4434147
• 摩尔折射率: 73.5889 cm^3
• 极化性: 26.506887 Å^3
• 极化表面积: 55.98 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: 2
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.49
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 4