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

• ChemBase编号: 785266
• 分子式: C14H14F2N2O2
• 平均质量: 280.2699664
• 单一同位素质量: 280.10233414
• SMILES: c12c(noc1CCN(C2)CCO)c1cc(c(cc1)F)F
• Canonical SMILES: OCCN1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C14H14F2N2O2/c15-11-2-1-9(7-12(11)16)14-10-8-18(5-6-19)4-3-13(10)20-17-14/h1-2,7,19H,3-6,8H2
• InChIKey: IQRVATYNRAKSQJ-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]ethan-1-ol
• IUPAC传统名: 2-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanol
• 别名: 2-[3-(3,4-difluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.592579
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.37476477
• LogD (pH = 7.4): 1.2716979
• Log P: 1.6387537
• 摩尔折射率: 70.8295 cm^3
• 极化性: 27.177374 Å^3
• 极化表面积: 49.5 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: 1.19
• LOG S: -1.25
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3