3-{[2-(3-phenyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 334924
• 分子式: C16H12N6O3
• 平均质量: 336.30488
• 单一同位素质量: 336.09708827
• SMILES: c1(c2n(Cc3nc(on3)C(=O)N)ccn2)cc(no1)c1ccccc1
• Canonical SMILES: NC(=O)c1onc(n1)Cn1ccnc1c1onc(c1)c1ccccc1
• InChI: InChI=1S/C16H12N6O3/c17-14(23)16-19-13(21-25-16)9-22-7-6-18-15(22)12-8-11(20-24-12)10-4-2-1-3-5-10/h1-8H,9H2,(H2,17,23)
• InChIKey: INZCVSDSDCPUNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(3-phenyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-{[2-(3-phenyl-1,2-oxazol-5-yl)imidazol-1-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-{[2-(3-phenylisoxazol-5-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.185838
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6372238
• LogD (pH = 7.4): 1.6752691
• Log P: 1.6758265
• 摩尔折射率: 98.3898 cm^3
• 极化性: 33.70712 Å^3
• 极化表面积: 125.86 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: 7
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.59
• 极化表面积: 125.86 Å^2
• 可自由旋转的化学键: 5