N-[2-hydroxy-2-(pyridin-4-yl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 344265
• 分子式: C17H15N3O3
• 平均质量: 309.3193
• 单一同位素质量: 309.11134136
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCC(c1ccncc1)O
• Canonical SMILES: OC(c1ccncc1)CNC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C17H15N3O3/c21-15(12-6-8-18-9-7-12)11-19-17(22)14-10-16(23-20-14)13-4-2-1-3-5-13/h1-10,15,21H,11H2,(H,19,22)
• InChIKey: SRBUMHKKGFWEJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(pyridin-4-yl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(pyridin-4-yl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-[2-hydroxy-2-(4-pyridinyl)ethyl]-5-phenyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.689194
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1389546
• LogD (pH = 7.4): 1.2401465
• Log P: 1.2416501
• 摩尔折射率: 84.535 cm^3
• 极化性: 33.09991 Å^3
• 极化表面积: 88.25 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: 5
• 质子供体: 2
• Log P: 0.31
• LOG S: -1.73
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 5