3-(2H-1,3-benzodioxol-5-yl)-5-(4,4,4-trifluorobutan-2-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 742236
• 分子式: C17H17F3N2O3
• 平均质量: 354.3236896
• 单一同位素质量: 354.11912707
• SMILES: c12c(noc1CCN(C2)C(CC(F)(F)F)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)CC(F)(F)F
• InChI: InChI=1S/C17H17F3N2O3/c1-10(7-17(18,19)20)22-5-4-13-12(8-22)16(21-25-13)11-2-3-14-15(6-11)24-9-23-14/h2-3,6,10H,4-5,7-9H2,1H3
• InChIKey: NHXOJFXSVZNEKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-5-(4,4,4-trifluorobutan-2-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-5-(4,4,4-trifluorobutan-2-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(1,3-benzodioxol-5-yl)-5-(3,3,3-trifluoro-1-methylpropyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.26371
• LogD (pH = 7.4): 2.8894837
• Log P: 3.2238312
• 摩尔折射率: 84.192 cm^3
• 极化性: 32.594757 Å^3
• 极化表面积: 47.73 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: 0
• Log P: 2.3
• LOG S: -2.6
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3