6-(methoxymethyl)-N-[(2,3,6-trifluorophenyl)methyl]pyridine-2-carboxamide

• ChemBase编号: 531466
• 分子式: C15H13F3N2O2
• 平均质量: 310.2711296
• 单一同位素质量: 310.09291233
• SMILES: c1(c(c(ccc1F)F)F)CNC(=O)c1nc(COC)ccc1
• Canonical SMILES: COCc1cccc(n1)C(=O)NCc1c(F)ccc(c1F)F
• InChI: InChI=1S/C15H13F3N2O2/c1-22-8-9-3-2-4-13(20-9)15(21)19-7-10-11(16)5-6-12(17)14(10)18/h2-6H,7-8H2,1H3,(H,19,21)
• InChIKey: QAUOCDZZBFEVOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-N-[(2,3,6-trifluorophenyl)methyl]pyridine-2-carboxamide
• IUPAC传统名: 6-(methoxymethyl)-N-[(2,3,6-trifluorophenyl)methyl]pyridine-2-carboxamide
• 别名: 6-(methoxymethyl)-N-(2,3,6-trifluorobenzyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.219592
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3255668
• LogD (pH = 7.4): 2.3255675
• Log P: 2.3255677
• 摩尔折射率: 73.8109 cm^3
• 极化性: 27.29066 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: 1.78
• LOG S: -2.98
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5