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

• ChemBase编号: 438004
• 分子式: C14H13F2N3O2
• 平均质量: 293.2687264
• 单一同位素质量: 293.09758311
• SMILES: c12c(noc1CCN(C2)CC(=O)N)c1cc(c(cc1)F)F
• Canonical SMILES: NC(=O)CN1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C14H13F2N3O2/c15-10-2-1-8(5-11(10)16)14-9-6-19(7-13(17)20)4-3-12(9)21-18-14/h1-2,5H,3-4,6-7H2,(H2,17,20)
• InChIKey: UTHVAVMCJQPPCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.331523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27042043
• LogD (pH = 7.4): 0.976639
• Log P: 0.9998964
• 摩尔折射率: 72.444 cm^3
• 极化性: 27.798822 Å^3
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -2.85
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 3