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

• ChemBase编号: 850326
• 分子式: C16H14FN5O3
• 平均质量: 343.3124632
• 单一同位素质量: 343.10806755
• SMILES: c12c(noc1CCN(C2)Cc1nc(no1)C(=O)N)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C16H14FN5O3/c17-10-3-1-2-9(6-10)14-11-7-22(5-4-12(11)24-20-14)8-13-19-16(15(18)23)21-25-13/h1-3,6H,4-5,7-8H2,(H2,18,23)
• InChIKey: FKTHOFVUAWOTBW-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]pyridin-5-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[3-(3-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.18339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1758034
• LogD (pH = 7.4): 1.4495226
• Log P: 1.454418
• 摩尔折射率: 87.6158 cm^3
• 极化性: 32.66333 Å^3
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.13
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 4