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

• ChemBase编号: 740706
• 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)cc(no1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1ccccc1)c1onc(c1)c1ccccc1
• InChI: InChI=1S/C22H18N4O2/c27-22(20-13-18(25-28-20)15-7-3-1-4-8-15)26-12-11-17-19(14-26)24-21(23-17)16-9-5-2-6-10-16/h1-10,13H,11-12,14H2,(H,23,24)
• InChIKey: XWTLHWZSYQVKQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.739893
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.796683
• LogD (pH = 7.4): 3.0282717
• Log P: 3.0322938
• 摩尔折射率: 116.4578 cm^3
• 极化性: 41.581146 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: 1.25
• LOG S: -2.96
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3