2-butyl-4-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-imidazole

• ChemBase编号: 501659
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: c12c(noc1CCN(C2)Cc1nc([nH]c1)CCCC)c1cc(F)ccc1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C20H23FN4O/c1-2-3-7-19-22-11-16(23-19)12-25-9-8-18-17(13-25)20(24-26-18)14-5-4-6-15(21)10-14/h4-6,10-11H,2-3,7-9,12-13H2,1H3,(H,22,23)
• InChIKey: LCXFIVAHJFVPOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286488
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2928307
• LogD (pH = 7.4): 3.4667337
• Log P: 3.5863667
• 摩尔折射率: 99.6356 cm^3
• 极化性: 38.687965 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.55
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4