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

• ChemBase编号: 376617
• 分子式: C21H18F2N2O3
• 平均质量: 384.3760264
• 单一同位素质量: 384.12854889
• SMILES: c12c(noc2CCN(C1)C(=O)C(Oc1ccccc1)C)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(C(Oc1ccccc1)C)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C21H18F2N2O3/c1-13(27-15-5-3-2-4-6-15)21(26)25-10-9-19-16(12-25)20(24-28-19)14-7-8-17(22)18(23)11-14/h2-8,11,13H,9-10,12H2,1H3
• InChIKey: GBJUEUMHOSYCFV-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-phenoxypropan-1-one
• IUPAC传统名: 1-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-phenoxypropan-1-one
• 别名: 3-(3,4-difluorophenyl)-5-(2-phenoxypropanoyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 17.24232
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6414175
• LogD (pH = 7.4): 3.6414177
• Log P: 3.6414177
• 摩尔折射率: 99.2644 cm^3
• 极化性: 38.406048 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.28
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4