5-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-4-phenyl-1H-imidazole

• ChemBase编号: 786813
• 分子式: C22H17FN4O2
• 平均质量: 388.3943832
• 单一同位素质量: 388.13355402
• SMILES: c1(C(=O)N2Cc3c(noc3CC2)c2cc(F)ccc2)c(nc[nH]1)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(=O)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C22H17FN4O2/c23-16-8-4-7-15(11-16)19-17-12-27(10-9-18(17)29-26-19)22(28)21-20(24-13-25-21)14-5-2-1-3-6-14/h1-8,11,13H,9-10,12H2,(H,24,25)
• InChIKey: RYCFJMMLFKQEQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-4-phenyl-1H-imidazole
• IUPAC传统名: 4-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-5-phenyl-3H-imidazole
• 别名: 3-(3-fluorophenyl)-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): 3.0787702
• LogD (pH = 7.4): 3.1007962
• Log P: 3.1018293
• 摩尔折射率: 106.859 cm^3
• 极化性: 41.90263 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: 2.77
• LOG S: -4.4
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3