6-cyano-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 486386
• 分子式: C16H13N3O3
• 平均质量: 295.29272
• 单一同位素质量: 295.09569129
• SMILES: C(=O)(N(CC(=O)c1ccc(cc1)O)C)c1cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N(CC(=O)c1ccc(cc1)O)C
• InChI: InChI=1S/C16H13N3O3/c1-19(10-15(21)11-3-6-14(20)7-4-11)16(22)12-2-5-13(8-17)18-9-12/h2-7,9,20H,10H2,1H3
• InChIKey: SXXHHZPDXZEYNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyano-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: 6-cyano-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylpyridine-3-carboxamide
• 别名: 6-cyano-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 7.729209
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2216315
• LogD (pH = 7.4): 1.0586257
• Log P: 1.2241694
• 摩尔折射率: 80.0051 cm^3
• 极化性: 29.902615 Å^3
• 极化表面积: 94.29 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: 0.51
• LOG S: -1.47
• 极化表面积: 94.29 Å^2
• 可自由旋转的化学键: 4