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

• ChemBase编号: 337781
• 分子式: C17H15FN4O2
• 平均质量: 326.3250032
• 单一同位素质量: 326.11790396
• SMILES: c12c(noc2CCN(C(=O)c2c(nc[nH]2)C)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C17H15FN4O2/c1-10-15(20-9-19-10)17(23)22-6-5-14-13(8-22)16(21-24-14)11-3-2-4-12(18)7-11/h2-4,7,9H,5-6,8H2,1H3,(H,19,20)
• InChIKey: JPAUCMHREWQNBY-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-methyl-1H-imidazole
• IUPAC传统名: 4-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-5-methyl-3H-imidazole
• 别名: 3-(3-fluorophenyl)-5-[(4-methyl-1H-imidazol-5-yl)carbonyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 10.915461
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0696698
• LogD (pH = 7.4): 1.1980276
• Log P: 1.2001238
• 摩尔折射率: 86.6863 cm^3
• 极化性: 32.757446 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.29
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2