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

• ChemBase编号: 540699
• 分子式: C22H18N4O2
• 平均质量: 370.40392
• 单一同位素质量: 370.14297584
• SMILES: c1(C(=O)N2Cc3c(noc3CC2)c2ccccc2)c(nc[nH]1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]cnc1c1ccccc1)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C22H18N4O2/c27-22(21-20(23-14-24-21)16-9-5-2-6-10-16)26-12-11-18-17(13-26)19(25-28-18)15-7-3-1-4-8-15/h1-10,14H,11-13H2,(H,23,24)
• InChIKey: PXLITKYKVLPXOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-5-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-1H-imidazole
• IUPAC传统名: 4-phenyl-5-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-1H-imidazole
• 别名: 3-phenyl-5-[(4-phenyl-1H-imidazol-5-yl)carbonyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 10.12516
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9360683
• LogD (pH = 7.4): 2.9580941
• Log P: 2.9591274
• 摩尔折射率: 106.6426 cm^3
• 极化性: 42.27998 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: 2.75
• LOG S: -4.25
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3