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

• ChemBase编号: 829764
• 分子式: C17H16FN5O3
• 平均质量: 357.3390432
• 单一同位素质量: 357.12371762
• SMILES: c12c(noc1CCN(C2)Cc1nc(on1)C(=O)NC)c1c(F)cccc1
• Canonical SMILES: CNC(=O)c1onc(n1)CN1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C17H16FN5O3/c1-19-16(24)17-20-14(21-26-17)9-23-7-6-13-11(8-23)15(22-25-13)10-4-2-3-5-12(10)18/h2-5H,6-9H2,1H3,(H,19,24)
• InChIKey: PBIQKIYFEVNLPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-{[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-{[3-(2-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.611391
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6491811
• LogD (pH = 7.4): 1.6894418
• Log P: 1.6900048
• 摩尔折射率: 92.5125 cm^3
• 极化性: 34.495335 Å^3
• 极化表面积: 97.29 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: 1.32
• LOG S: -2.93
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 4