2-{[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-5-ethylpyridine

• ChemBase编号: 511859
• 分子式: C20H19F2N3O
• 平均质量: 355.3811664
• 单一同位素质量: 355.14961868
• SMILES: c12c(noc1CCN(C2)Cc1ncc(cc1)CC)c1cc(c(cc1)F)F
• Canonical SMILES: CCc1ccc(nc1)CN1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C20H19F2N3O/c1-2-13-3-5-15(23-10-13)11-25-8-7-19-16(12-25)20(24-26-19)14-4-6-17(21)18(22)9-14/h3-6,9-10H,2,7-8,11-12H2,1H3
• InChIKey: AZTDPAZOMZVUBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-5-ethylpyridine
• IUPAC传统名: 2-{[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-5-ethylpyridine
• 别名: 3-(3,4-difluorophenyl)-5-[(5-ethylpyridin-2-yl)methyl]-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): 2.8962352
• LogD (pH = 7.4): 3.830581
• Log P: 3.8751183
• 摩尔折射率: 96.1129 cm^3
• 极化性: 36.95211 Å^3
• 极化表面积: 42.16 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: 2.33
• LOG S: -1.47
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4