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

• ChemBase编号: 841550
• 分子式: C16H12F2N2O2
• 平均质量: 302.2754864
• 单一同位素质量: 302.08668407
• SMILES: c12c(noc1CCN(C2)C(=O)C#CC)c1cc(c(cc1)F)F
• Canonical SMILES: CC#CC(=O)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C16H12F2N2O2/c1-2-3-15(21)20-7-6-14-11(9-20)16(19-22-14)10-4-5-12(17)13(18)8-10/h4-5,8H,6-7,9H2,1H3
• InChIKey: MGIHYUKPYFYCCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]but-2-yn-1-one
• IUPAC传统名: 1-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]but-2-yn-1-one
• 别名: 5-(2-butynoyl)-3-(3,4-difluorophenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7974954
• LogD (pH = 7.4): 2.7974956
• Log P: 2.7974956
• 摩尔折射率: 77.4495 cm^3
• 极化性: 28.915058 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.29
• LOG S: -4.5
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2