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

• ChemBase编号: 548189
• 分子式: C19H15F2N3O2
• 平均质量: 355.3381064
• 单一同位素质量: 355.11323318
• SMILES: c12c(noc2CCN(C1)C(=O)Cc1ccncc1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)Cc1ccncc1
• InChI: InChI=1S/C19H15F2N3O2/c20-15-2-1-13(10-16(15)21)19-14-11-24(8-5-17(14)26-23-19)18(25)9-12-3-6-22-7-4-12/h1-4,6-7,10H,5,8-9,11H2
• InChIKey: JHSIMNOSKGZXHR-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-(pyridin-4-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]-2-(pyridin-4-yl)ethanone
• 别名: 3-(3,4-difluorophenyl)-5-(4-pyridinylacetyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0590935
• LogD (pH = 7.4): 2.1707332
• Log P: 2.1724174
• 摩尔折射率: 91.3734 cm^3
• 极化性: 34.995186 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.9
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3