N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-3-hydroxy-1,2-oxazole-5-carboxamide

• ChemBase编号: 532106
• 分子式: C12H9FN4O3
• 平均质量: 276.2232632
• 单一同位素质量: 276.06586839
• SMILES: c1(cc(no1)O)C(=O)NCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CNC(=O)c1onc(c1)O
• InChI: InChI=1S/C12H9FN4O3/c13-6-1-2-7-8(3-6)16-10(15-7)5-14-12(19)9-4-11(18)17-20-9/h1-4H,5H2,(H,14,19)(H,15,16)(H,17,18)
• InChIKey: UTJDUWHWNYOXHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-3-hydroxy-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-3-hydroxy-1,2-oxazole-5-carboxamide
• 别名: N-[(5-fluoro-1H-benzimidazol-2-yl)methyl]-3-hydroxyisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 5.7196155
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.35602525
• LogD (pH = 7.4): -0.7891552
• Log P: 0.35764754
• 摩尔折射率: 66.7135 cm^3
• 极化性: 25.303236 Å^3
• 极化表面积: 104.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.62
• LOG S: -1.74
• 极化表面积: 104.04 Å^2
• 可自由旋转的化学键: 3