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

• ChemBase编号: 712253
• 分子式: C14H12F2N2O3
• 平均质量: 294.2534864
• 单一同位素质量: 294.08159869
• SMILES: c12c(noc1CCN(C2)C(=O)CO)c1cc(c(cc1)F)F
• Canonical SMILES: OCC(=O)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C14H12F2N2O3/c15-10-2-1-8(5-11(10)16)14-9-6-18(13(20)7-19)4-3-12(9)21-17-14/h1-2,5,19H,3-4,6-7H2
• InChIKey: VLZRMOIADAGNPR-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]-2-hydroxyethan-1-one
• IUPAC传统名: 1-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-hydroxyethanone
• 别名: 2-[3-(3,4-difluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.631146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7385017
• LogD (pH = 7.4): 0.7385017
• Log P: 0.738502
• 摩尔折射率: 70.5106 cm^3
• 极化性: 27.023308 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -2.83
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2