3-(3,4-difluorophenyl)-5-[(5-propylfuran-2-yl)methyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 846317
• 分子式: C20H20F2N2O2
• 平均质量: 358.3818064
• 单一同位素质量: 358.14928433
• SMILES: c12c(noc1CCN(C2)Cc1oc(cc1)CCC)c1cc(c(cc1)F)F
• Canonical SMILES: CCCc1ccc(o1)CN1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C20H20F2N2O2/c1-2-3-14-5-6-15(25-14)11-24-9-8-19-16(12-24)20(23-26-19)13-4-7-17(21)18(22)10-13/h4-7,10H,2-3,8-9,11-12H2,1H3
• InChIKey: UFBUKATWONQMCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-5-[(5-propylfuran-2-yl)methyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(3,4-difluorophenyl)-5-[(5-propylfuran-2-yl)methyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(3,4-difluorophenyl)-5-[(5-propyl-2-furyl)methyl]-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): 2.4588175
• LogD (pH = 7.4): 4.0156627
• Log P: 4.2802277
• 摩尔折射率: 95.8154 cm^3
• 极化性: 36.576458 Å^3
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.51
• LOG S: -3.8
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 5