2-oxo-2-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]acetamide

• ChemBase编号: 357340
• 分子式: C20H17N3O3
• 平均质量: 347.36728
• 单一同位素质量: 347.12699142
• SMILES: c12c(noc2CCN(C1)C(=O)C(=O)N)c1ccc(cc1)c1ccccc1
• Canonical SMILES: NC(=O)C(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C20H17N3O3/c21-19(24)20(25)23-11-10-17-16(12-23)18(22-26-17)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9H,10-12H2,(H2,21,24)
• InChIKey: GLDSOMPUADYLTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-2-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]acetamide
• IUPAC传统名: 2-oxo-2-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]acetamide
• 别名: 2-(3-biphenyl-4-yl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 13.531934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0702229
• LogD (pH = 7.4): 2.0702233
• Log P: 2.070223
• 摩尔折射率: 97.1289 cm^3
• 极化性: 39.107296 Å^3
• 极化表面积: 89.43 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: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.68
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 3