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

• ChemBase编号: 620369
• 分子式: C20H18F2N2O3
• 平均质量: 372.3653264
• 单一同位素质量: 372.12854889
• SMILES: c12c(noc1CCN(C2)Cc1cc(c(cc1)OC)O)c1cc(c(cc1)F)F
• Canonical SMILES: COc1ccc(cc1O)CN1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C20H18F2N2O3/c1-26-19-5-2-12(8-17(19)25)10-24-7-6-18-14(11-24)20(23-27-18)13-3-4-15(21)16(22)9-13/h2-5,8-9,25H,6-7,10-11H2,1H3
• InChIKey: ALMUXCQCDVRTPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-2-methoxyphenol
• IUPAC传统名: 5-{[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-2-methoxyphenol
• 别名: 5-{[3-(3,4-difluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.852473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1578145
• LogD (pH = 7.4): 3.465816
• Log P: 3.5920923
• 摩尔折射率: 97.5939 cm^3
• 极化性: 37.39967 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 3.31
• LOG S: -3.86
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 3