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

• ChemBase编号: 456025
• 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)Cc1cnccc1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)Cc1cccnc1
• InChI: InChI=1S/C19H15F2N3O2/c20-15-4-3-13(9-16(15)21)19-14-11-24(7-5-17(14)26-23-19)18(25)8-12-2-1-6-22-10-12/h1-4,6,9-10H,5,7-8,11H2
• InChIKey: VXUPAKLVSBRAEW-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-3-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-3-yl)ethanone
• 别名: 3-(3,4-difluorophenyl)-5-(3-pyridinylacetyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• LogD (pH = 5.5): 2.0913835
• LogD (pH = 7.4): 2.1712706
• Log P: 2.1724174
• 摩尔折射率: 91.3734 cm^3
• 极化性: 34.995388 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
• 质子受体: 3
• 质子供体: 0

Provided by Chembridge

• 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
• 质子受体: 4
• 质子供体: 0