N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2,6-dimethylpyridine-4-carboxamide

• ChemBase编号: 429391
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: C(=O)(c1cc(nc(c1)C)C)N(CC(c1cc(O)ccc1)O)CC
• Canonical SMILES: CCN(C(=O)c1cc(C)nc(c1)C)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C18H22N2O3/c1-4-20(11-17(22)14-6-5-7-16(21)10-14)18(23)15-8-12(2)19-13(3)9-15/h5-10,17,21-22H,4,11H2,1-3H3
• InChIKey: OFBFPNNRTWWVGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2,6-dimethylpyridine-4-carboxamide
• IUPAC传统名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2,6-dimethylpyridine-4-carboxamide
• 别名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2,6-dimethylisonicotinamide

理论计算性质

JChem

• Acid pKa: 9.361609
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3911324
• LogD (pH = 7.4): 1.4580021
• Log P: 1.463687
• 摩尔折射率: 89.2605 cm^3
• 极化性: 33.973656 Å^3
• 极化表面积: 73.66 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: 4
• 质子供体: 2
• Log P: 1.1
• LOG S: -1.85
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5