4-(3-hydroxy-2-methylphenoxy)-N-methylpyridine-2-carboxamide

• ChemBase编号: 235807
• 分子式: C14H14N2O3
• 平均质量: 258.27256
• 单一同位素质量: 258.10044232
• SMILES: c1(c(Oc2cc(C(=O)NC)ncc2)cccc1O)C
• Canonical SMILES: CNC(=O)c1nccc(c1)Oc1cccc(c1C)O
• InChI: InChI=1S/C14H14N2O3/c1-9-12(17)4-3-5-13(9)19-10-6-7-16-11(8-10)14(18)15-2/h3-8,17H,1-2H3,(H,15,18)
• InChIKey: SLQDOKSXQQFHTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-2-methylphenoxy)-N-methylpyridine-2-carboxamide
• IUPAC传统名: 4-(3-hydroxy-2-methylphenoxy)-N-methylpyridine-2-carboxamide
• 别名: 4-(3-hydroxy-2-methylphenoxy)-N-methylpyridine-2-carboxamide

登记号

• MDL号: MFCD13159334
• PubChem SID: 164291717
• PubChem CID: 60869893

理论计算性质

• Acid pKa: 9.534934
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9257045
• LogD (pH = 7.4): 1.9227284
• Log P: 1.9258833
• 摩尔折射率: 70.7671 cm^3
• 极化性: 26.818474 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 179 - 181°C
• 疏水性(logP): 2.338

产品相关信息

• 纯度: 95%