3-phenyl-4-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1,2-oxazole

• ChemBase编号: 469977
• 分子式: C22H18N4O2
• 平均质量: 370.40392
• 单一同位素质量: 370.14297584
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2ccccc2)c(noc1)c1ccccc1
• Canonical SMILES: O=C(c1conc1c1ccccc1)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C22H18N4O2/c27-22(17-14-28-25-20(17)15-7-3-1-4-8-15)26-12-11-18-19(13-26)24-21(23-18)16-9-5-2-6-10-16/h1-10,14H,11-13H2,(H,23,24)
• InChIKey: PAQBRJYKTYXTJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-4-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1,2-oxazole
• IUPAC传统名: 3-phenyl-4-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1,2-oxazole
• 别名: 2-phenyl-5-[(3-phenylisoxazol-4-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.739908
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.876672
• LogD (pH = 7.4): 3.1082704
• Log P: 3.1122928
• 摩尔折射率: 116.5803 cm^3
• 极化性: 41.578613 Å^3
• 极化表面积: 75.02 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: 1.15
• LOG S: -2.88
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3