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

• ChemBase编号: 817114
• 分子式: C16H12FN3O3
• 平均质量: 313.2831832
• 单一同位素质量: 313.08626948
• SMILES: c1(cc(no1)O)C(=O)NC(c1ccc(cc1)F)c1ccncc1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccncc1)NC(=O)c1onc(c1)O
• InChI: InChI=1S/C16H12FN3O3/c17-12-3-1-10(2-4-12)15(11-5-7-18-8-6-11)19-16(22)13-9-14(21)20-23-13/h1-9,15H,(H,19,22)(H,20,21)
• InChIKey: RVGPCNAAWBQXMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-3-hydroxy-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-3-hydroxy-1,2-oxazole-5-carboxamide
• 别名: N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-3-hydroxyisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 5.69637
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5889798
• LogD (pH = 7.4): 0.41800144
• Log P: 1.6201904
• 摩尔折射率: 80.6019 cm^3
• 极化性: 29.643867 Å^3
• 极化表面积: 88.25 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: 2
• Log P: 1.72
• LOG S: -1.65
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 4