2-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-(pyridin-2-yl)propanamide

• ChemBase编号: 721050
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c12c(noc2CCN(C1)C(C(=O)Nc1ncccc1)C)c1c(F)cccc1
• Canonical SMILES: O=C(C(N1CCc2c(C1)c(no2)c1ccccc1F)C)Nc1ccccn1
• InChI: InChI=1S/C20H19FN4O2/c1-13(20(26)23-18-8-4-5-10-22-18)25-11-9-17-15(12-25)19(24-27-17)14-6-2-3-7-16(14)21/h2-8,10,13H,9,11-12H2,1H3,(H,22,23,26)
• InChIKey: IJZOGHNYANIDLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7826395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.393819
• LogD (pH = 7.4): 3.0254254
• Log P: 3.0439882
• 摩尔折射率: 101.3332 cm^3
• 极化性: 38.5863 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.56
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4