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

• ChemBase编号: 344653
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c12c(noc1CCN(C2)CC(=O)NCc1ncccc1)c1c(F)cccc1
• Canonical SMILES: O=C(CN1CCc2c(C1)c(no2)c1ccccc1F)NCc1ccccn1
• InChI: InChI=1S/C20H19FN4O2/c21-17-7-2-1-6-15(17)20-16-12-25(10-8-18(16)27-24-20)13-19(26)23-11-14-5-3-4-9-22-14/h1-7,9H,8,10-13H2,(H,23,26)
• InChIKey: IUJOCOHHAPJORQ-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-ylmethyl)acetamide
• IUPAC传统名: 2-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-[3-(2-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.773776
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0265058
• LogD (pH = 7.4): 1.6513995
• Log P: 1.6691431
• 摩尔折射率: 99.0578 cm^3
• 极化性: 38.591858 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -1.94
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5