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

• ChemBase编号: 669284
• 分子式: C14H12F2N2O2
• 平均质量: 278.2540864
• 单一同位素质量: 278.08668407
• SMILES: c12c(noc1CCN(C2)C(=O)C)c1cc(c(cc1)F)F
• Canonical SMILES: CC(=O)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C14H12F2N2O2/c1-8(19)18-5-4-13-10(7-18)14(17-20-13)9-2-3-11(15)12(16)6-9/h2-3,6H,4-5,7H2,1H3
• InChIKey: OKDNRCFKXIJXNH-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]ethan-1-one
• IUPAC传统名: 1-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone
• 别名: 5-acetyl-3-(3,4-difluorophenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5557498
• LogD (pH = 7.4): 1.55575
• Log P: 1.55575
• 摩尔折射率: 68.8084 cm^3
• 极化性: 26.342653 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.45
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 1