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

• ChemBase编号: 740057
• 分子式: C15H14F2N2O3
• 平均质量: 308.2800664
• 单一同位素质量: 308.09724876
• SMILES: c12c(noc2CCN(C1)C(=O)C(O)C)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)C(O)C
• InChI: InChI=1S/C15H14F2N2O3/c1-8(20)15(21)19-5-4-13-10(7-19)14(18-22-13)9-2-3-11(16)12(17)6-9/h2-3,6,8,20H,4-5,7H2,1H3
• InChIKey: XDKXONFTXLGKPZ-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-hydroxypropan-1-one
• IUPAC传统名: 1-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-hydroxypropan-1-one
• 别名: 1-[3-(3,4-difluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-1-oxopropan-2-ol

理论计算性质

JChem

• Acid pKa: 13.473468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.307266
• LogD (pH = 7.4): 1.3072659
• Log P: 1.3072662
• 摩尔折射率: 75.0045 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: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -1.92
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2