N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N,5-dimethylpyrazine-2-carboxamide

• ChemBase编号: 655420
• 分子式: C15H15N3O3
• 平均质量: 285.2979
• 单一同位素质量: 285.11134136
• SMILES: C(=O)(c1ncc(nc1)C)N(CC(=O)c1ccc(cc1)O)C
• Canonical SMILES: Oc1ccc(cc1)C(=O)CN(C(=O)c1ncc(nc1)C)C
• InChI: InChI=1S/C15H15N3O3/c1-10-7-17-13(8-16-10)15(21)18(2)9-14(20)11-3-5-12(19)6-4-11/h3-8,19H,9H2,1-2H3
• InChIKey: NAMKPKGOEAHZAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N,5-dimethylpyrazine-2-carboxamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N,5-dimethylpyrazine-2-carboxamide
• 别名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N,5-dimethylpyrazine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 7.7292056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27923208
• LogD (pH = 7.4): 0.11622618
• Log P: 0.2817709
• 摩尔折射率: 76.7181 cm^3
• 极化性: 28.948208 Å^3
• 极化表面积: 83.39 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: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.19
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 4