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

• ChemBase编号: 655341
• 分子式: C15H14F2N2O3
• 平均质量: 308.2800664
• 单一同位素质量: 308.09724876
• SMILES: c12c(noc1CCN(C2)C(=O)CCO)c1cc(c(cc1)F)F
• Canonical SMILES: OCCC(=O)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C15H14F2N2O3/c16-11-2-1-9(7-12(11)17)15-10-8-19(14(21)4-6-20)5-3-13(10)22-18-15/h1-2,7,20H,3-6,8H2
• InChIKey: KCNKSHCLQHABPI-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]-3-hydroxypropan-1-one
• IUPAC传统名: 1-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-hydroxypropan-1-one
• 别名: 3-[3-(3,4-difluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-3-oxopropan-1-ol

理论计算性质

JChem

• Acid pKa: 15.771102
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9755145
• LogD (pH = 7.4): 0.9755147
• Log P: 0.9755147
• 摩尔折射率: 75.21 cm^3
• 极化性: 28.844025 Å^3
• 极化表面积: 66.57 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: 0.32
• LOG S: -3.03
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3