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

• ChemBase编号: 749886
• 分子式: C18H18F2N2O3
• 平均质量: 348.3439264
• 单一同位素质量: 348.12854889
• SMILES: c12c(noc2CCN(C(=O)C(=O)CC(C)C)C1)c1cc(c(cc1)F)F
• Canonical SMILES: CC(CC(=O)C(=O)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C18H18F2N2O3/c1-10(2)7-15(23)18(24)22-6-5-16-12(9-22)17(21-25-16)11-3-4-13(19)14(20)8-11/h3-4,8,10H,5-7,9H2,1-2H3
• InChIKey: RPYLHKGCUQNUJY-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]-4-methylpentane-1,2-dione
• IUPAC传统名: 1-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4-methylpentane-1,2-dione
• 别名: 1-[3-(3,4-difluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-4-methyl-1-oxo-2-pentanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2770932
• LogD (pH = 7.4): 3.2770934
• Log P: 3.2770934
• 摩尔折射率: 87.9309 cm^3
• 极化性: 33.78102 Å^3
• 极化表面积: 63.41 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: 2.45
• LOG S: -4.08
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3