3-hydroxy-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyridine-2-carboxamide

• ChemBase编号: 694313
• 分子式: C17H15N3O3
• 平均质量: 309.3193
• 单一同位素质量: 309.11134136
• SMILES: C(=O)(c1ncccc1O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1ncccc1O)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C17H15N3O3/c1-20(17(22)16-15(21)8-5-9-18-16)11-13-10-14(19-23-13)12-6-3-2-4-7-12/h2-10,21H,11H2,1H3
• InChIKey: FFMCAANLVQLGLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyridine-2-carboxamide
• IUPAC传统名: 3-hydroxy-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyridine-2-carboxamide
• 别名: 3-hydroxy-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.5204506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.823867
• LogD (pH = 7.4): 2.5902288
• Log P: 2.8279462
• 摩尔折射率: 85.0781 cm^3
• 极化性: 33.082554 Å^3
• 极化表面积: 79.46 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: 2.14
• LOG S: -3.3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4