5-(2,2-difluoroethyl)-3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 826698
• 分子式: C20H18F2N2O
• 平均质量: 340.3665264
• 单一同位素质量: 340.13871965
• SMILES: c12c(noc1CCN(C2)CC(F)F)c1ccc(cc1)c1ccccc1
• Canonical SMILES: FC(CN1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1)F
• InChI: InChI=1S/C20H18F2N2O/c21-19(22)13-24-11-10-18-17(12-24)20(23-25-18)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,19H,10-13H2
• InChIKey: IJJPVLNQPLQUNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,2-difluoroethyl)-3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-(2,2-difluoroethyl)-3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-biphenyl-4-yl-5-(2,2-difluoroethyl)-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): 4.0308585
• LogD (pH = 7.4): 4.155174
• Log P: 4.157013
• 摩尔折射率: 93.801 cm^3
• 极化性: 37.49211 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 3.8
• LOG S: -3.92
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3